benzenesulfonic acid ; methyl ester

Compound Structure:

Synonyms:

METHYL BENZENESULFONATE;80-18-2;Benzenesulfonic acid, methyl ester;Methyl benzenesulphonate;Methyl besylate;Benzenesulfonic Acid Methyl Ester;Methylbenzenesulfonate

Compound ID:

NMPC-643

PubChem ID:

6630

Molecular Formula:

C7H8O3S

Canonical SMILES:

COS(=O)(=O)C1=CC=CC=C1

InChIKey:

CZXGXYBOQYQXQD-UHFFFAOYSA-N

About the compound:

GHS Hazard Statements

• H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]

• H314 (98.73%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

• H317 (54.43%): May cause an allergic skin reaction [Warning Sensitization, Skin]

• H341 (30.38%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	172.20 g/mol
XLogP3-AA	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	172.01941529 g/mol
Monoisotopic Mass	172.01941529 g/mol
Topological Polar Surface Area	51.8Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	196
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Colorless liquid; [Alfa Aesar MSDS]

Source: PubChem

Source Species:

Eremomastax speciosa

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