ContaminantDB: Camphorsulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:44:26 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011764

Identification

Common Name

Camphorsulfonic acid

Class

Small Molecule

Description

A sulfonic acid containing the camphorsulfonate anion.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-CSA	ChEBI
2-Oxobornane-10-sulphonic acid	ChEBI
Camphersulfosaeure	ChEBI
CSA	ChEBI
Reychler's acid	ChEBI
2-Oxobornane-10-sulfonate	Generator
2-Oxobornane-10-sulfonic acid	Generator
2-Oxobornane-10-sulphonate	Generator
Camphersulphosaeure	Generator
Camphorsulfonate	Generator
Camphorsulphonate	Generator
Camphorsulphonic acid	Generator
(7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonate	HMDB
(7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulphonate	HMDB
(7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulphonic acid	HMDB
10-Camphorsulfonic acid, (1S,4R)-(+)-isomer	HMDB
10-Camphorsulfonic acid, ammonium salt	HMDB
10-Camphorsulfonic acid, sodium salt	HMDB
10-Camphorsulfonic acid, piperazine salt	HMDB
10-Camphorsulfonic acid, calcium salt	HMDB
Solucampher	HMDB
10-Camphorsulfonic acid, (+-)-isomer	HMDB
10-Camphorsulfonic acid, (1R)-isomer	HMDB
10-Camphorsulfonic acid, aluminum salt	HMDB
10-Camphorsulfonic acid, bismuth (3+) salt	HMDB
10-Camphorsulfonic acid	HMDB

Chemical Formula

C₁₀H₁₆O₄S

Average Molecular Mass

232.290 g/mol

Monoisotopic Mass

232.077 g/mol

CAS Registry Number

3144-16-9

IUPAC Name

{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid

Traditional Name

camphorsulfonic acid

SMILES

CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2

InChI Identifier

InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)

InChI Key

MIOPJNTWMNEORI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

organosulfonic acid (CHEBI:55379 )

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	3.72 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	0.98	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-0.81	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.66 m³·mol⁻¹	ChemAxon
Polarizability	22.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00pl-9520000000-779c406609614bf0739e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0190000000-51a0f6504b3773b070ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0920000000-5b96c6d7d6481085ffb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kg9-2900000000-e3cabba80830a91d8b43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-4090000000-e390387f27d0bfd928a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9380000000-332251b7e473a8cbe97e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9400000000-3b8fae59ee91a04058e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0490000000-54a88db11810989abb1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-4920000000-8f8d74e1ffdd65d6a71e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05iv-9610000000-36354adaa2150b1cc31e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-85a25802415f36f716be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-0930000000-00357b9c757c88e8a28d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9040000000-51de437b0fbcfbe007d1	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0243496

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Camphorsulfonic acid (CHEM011764)

Structure for CHEM011764: Camphorsulfonic acid