ContaminantDB: Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:14:35 UTC

Update Date

2016-11-09 01:14:48 UTC

Accession Number

CHEM013553

Identification

Common Name

Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)

Class

Small Molecule

Description

A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-oxo-2-Phenylacetate	ChEBI
2-oxo-2-Phenylacetic acid	ChEBI
2-Phenylethanoic acid	ChEBI
alpha-Ketophenylacetic acid	ChEBI
alpha-oxo-Benzeneacetic acid	ChEBI
Benzeneglyoxylic acid	ChEBI
BENZOYL-formIC ACID	ChEBI
Benzoylformate	ChEBI
Benzoylformic acid	ChEBI
Phenylglyoxylate	ChEBI
2-Phenylethanoate	Generator
a-Ketophenylacetate	Generator
a-Ketophenylacetic acid	Generator
alpha-Ketophenylacetate	Generator
Α-ketophenylacetate	Generator
Α-ketophenylacetic acid	Generator
a-oxo-Benzeneacetate	Generator
a-oxo-Benzeneacetic acid	Generator
alpha-oxo-Benzeneacetate	Generator
Α-oxo-benzeneacetate	Generator
Α-oxo-benzeneacetic acid	Generator
Benzeneglyoxylate	Generator
BENZOYL-formate	Generator
a-Oxobenzeneacetic acid	HMDB
alpha-Oxobenzeneacetic acid	HMDB
Oxophenylacetic acid	HMDB
Phenylgloxylic acid	HMDB
Phenyloxoacetic acid	HMDB
Phenylglyoxilic acid	MeSH, HMDB
Phenylglyoxylic acid, calcium salt	MeSH, HMDB
Phenylglyoxylic acid, potassium salt	MeSH, HMDB
Phenylglyoxylic acid, sodium salt	MeSH, HMDB
Phenylglyoxylic hydrochloride	MeSH, HMDB
Phenylglyoxylic acid	KEGG

Chemical Formula

C₈H₆O₃

Average Molecular Mass

150.131 g/mol

Monoisotopic Mass

150.032 g/mol

CAS Registry Number

66003-78-9

IUPAC Name

2-oxo-2-phenylacetic acid

Traditional Name

benzoylformic acid

SMILES

OC(=O)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

InChI Key

FAQJJMHZNSSFSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Aryl ketone
Benzoyl
Keto acid
Alpha-keto acid
Alpha-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:18280 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.42 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.49	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-9.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.26 m³·mol⁻¹	ChemAxon
Polarizability	14.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-1590000000-8979a0bb117ef1b0a5ef	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f79-6910000000-9b94bfa8c5a5d0d50391	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f79-7920000000-92b45b4e19d67c7831b6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-1590000000-8979a0bb117ef1b0a5ef	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f79-6910000000-9b94bfa8c5a5d0d50391	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f79-7920000000-92b45b4e19d67c7831b6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-9800000000-0aa7221d97a613853d27	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-3900000000-0da1d073cf227a6edb2d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0zfr-1900000000-15499c77fbdf6aba2c6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9300000000-c84b000626073ef1eb7e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9100000000-0d840af6ff6db1d61038	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0002-0900000000-22fd9c3f15b7011e1779	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-004i-9000000000-eb5833f7b7cb1312e0fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-004i-9000000000-518533199e7a59cb1b17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-004i-9000000000-a7f64053378dba21530c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-004i-9000000000-77eed9b73d7a3aa5b334	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-22fd9c3f15b7011e1779	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-6404f2ea0445ac6823c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-518533199e7a59cb1b17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-a7f64053378dba21530c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-77eed9b73d7a3aa5b334	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-3db36f8deb8fabd14f75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-35591367b5f0a689afd5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-4900000000-fedd7e10a9e14777c7e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-9700000000-60c3be452de894cec970	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-0900000000-bfd6a85aa1dd9b7b1825	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-26ddf52958908dab7e61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-1c5be9fdb7b12285bd78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-0900000000-a1aa81158b89b94eafa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0900000000-4ade370b08e99fee6f56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-2900000000-37feae0472ecc66b90f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8f57e2aef7c9a26f6dd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-6900000000-0b8f95dc0fc5974fccff	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum