ContaminantDB: acetosulfam

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:28:46 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM042981

Identification

Common Name

acetosulfam

Class

Small Molecule

Description

A sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acesulfamo	ChEBI
Acesulfamum	ChEBI
Acesulphamo	Generator
Acesulphamum	Generator
Acesulphame	Generator
1,2,3-Oxathiazin-4(3H)-one, 6-methyl-, 2,2-dioxide	HMDB
3,4-dihydro-6-Methyl-1,2,3-oxathiazin-4-one 2,2-dioxide	HMDB
3,4-dihydro-6-Methyl-1,2,3-oxathiazin-4-one-2,2-dioxide	HMDB
6-Methyl-1,2,3-oxathiazin-4(3H)-ON 2,2-dioxid	HMDB
6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide	HMDB
6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide, 9ci	HMDB
6-Methyl-3,4-dihydro-1,2,3-oxathiazin-4-one 2,2-dioxide	HMDB
Acetosulfam	HMDB, MeSH
Acesulfame potassium	MeSH, HMDB
Acetosulfame calcium	MeSH, HMDB
Acesulfam-K	MeSH, HMDB
Acesulfame K	MeSH, HMDB
Acesulfame sodium	MeSH, HMDB
Acetosulfam, potassium salt	MeSH, HMDB
Acetosulfam, sodium salt	MeSH, HMDB
Acesulfame calcium	MeSH, HMDB
Acetosulfam potassium	MeSH, HMDB
Acetosulfame	MeSH, HMDB

Chemical Formula

C₄H₅NO₄S

Average Molecular Mass

163.152 g/mol

Monoisotopic Mass

162.994 g/mol

CAS Registry Number

33665-90-6

IUPAC Name

6-methyl-3,4-dihydro-1,2λ⁶,3-oxathiazine-2,2,4-trione

Traditional Name

acesulfame

SMILES

CC1=CC(=O)NS(=O)(=O)O1

InChI Identifier

InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

InChI Key

YGCFIWIQZPHFLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Not Available

Direct Parent

Organic sulfuric acids and derivatives

Alternative Parents

Substituents

Organic sulfuric acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

oxacycle (CHEBI:83501 )
organonitrogen heterocyclic compound (CHEBI:83501 )
sulfamate ester (CHEBI:83501 )
organic heteromonocyclic compound (CHEBI:83501 )

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	11.4 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.55	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	33.54 m³·mol⁻¹	ChemAxon
Polarizability	13.34 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9500000000-1a69f98b5529aabbd255	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9100000000-8c9a34894aa5b01ef632	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-03di-1900000000-a117c423450aacd418fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-03e9-6900000000-6032f8c7d16740c7f02c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9200000000-7bbf958f08a839c3500c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-3942c9bf77437a358fa3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-12c18fc5ccf31fcc3358	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-003r-9000000000-302aa8112af2669ef24d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-03di-0900000000-507fa48f166fc3437668	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-03e9-6900000000-1074ea14f77b7f3d6ca7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9100000000-e1c3b82243db7de28960	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-b1747449b341b8994e84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-c50316f35fb17b270868	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-003r-9000000000-f9137bddd7e58f357da5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-a1683592e58f45fea025	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-001i-9000000000-3942c9bf77437a358fa3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-001i-9000000000-12c18fc5ccf31fcc3358	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-001i-9200000000-ffa5f42ff132988b26b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03e9-6900000000-cc770eef8e5c74f0b274	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-001i-9000000000-9ea1c7ee419cd7e9339c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-666d816acbe519cfe2b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0171-9200000000-e8a6d73912d910029be1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-97a648067b13226566d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-35fada1e8a866778fb51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3900000000-2d9367a7d615f005a70b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fd144afc5c05c6c4f5be	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