ContaminantDB: Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:07:29 UTC

Update Date

2026-04-17 17:02:35 UTC

Accession Number

CHEM017268

Identification

Common Name

Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 3,5-bis(methoxycarbonyl)benzene-1-sulfonic acid	Generator
Sodium 3,5-bis(methoxycarbonyl)benzene-1-sulphonate	Generator
Sodium 3,5-bis(methoxycarbonyl)benzene-1-sulphonic acid	Generator

Chemical Formula

C₁₀H₉NaO₇S

Average Molecular Mass

296.220 g/mol

Monoisotopic Mass

295.997 g/mol

CAS Registry Number

3965-55-7

IUPAC Name

sodium 3,5-bis(methoxycarbonyl)benzene-1-sulfonate

Traditional Name

sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

SMILES

[Na+].COC(=O)C1=CC(=CC(=C1)C(=O)OC)S([O-])(=O)=O

InChI Identifier

InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1

InChI Key

LLHSEQCZSNZLRI-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Phthalate esters

Alternative Parents

Substituents

Meta-phthalic acid ester
Meta_phthalic_acid
Benzoate ester
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzoyl
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Methyl ester
Carboxylic acid ester
Organic alkali metal salt
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organic sodium salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.46 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.16	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.61 m³·mol⁻¹	ChemAxon
Polarizability	24.76 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-dc506731b3536dfd9119	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kg-0490000000-179a33266509ee580209	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-0900000000-18331bfd67797053df8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-0f17d6a46ba78a7e1d25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-b528adc0f7602dbdf9f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1290000000-cf6bcbfb0a8fc0ca358f	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

77584

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate (CHEM017268)

Structure for CHEM017268: Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate