2-Sulfobenzoic acid cyclic anhydride

C₇H₄O₄SCAS 81-08-3184.17 g/mol

Open in Covalent MOL file

Sulfonate ester

Properties

Molecular formula: C₇H₄O₄S
Molar mass: 184.17 g/mol
Exact mass: 183.9830 Da
Melting point: 129.5 °C
logP: 0.55Crippen estimate
Polar surface area: 60.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H314 Causes severe skin burns and eye damage11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H318 Causes serious eye damage11.1% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

81-08-3

SMILES

O=C1OS(=O)(=O)c2ccccc21

InChIKey

NCYNKWQXFADUOZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

3H-2,1-Benzoxathiol-3-one, 1,1-dioxide
Benzoic acid, o-sulfo-, cyclic anhydride
o-Sulfobenzoic acid, cyclic anhydride
Benzoic acid, 2-sulfo-, cyclic anhydride
o-Sulfobenzoic anhydride
o-Sulfobenzoic acid anhydride
2-Sulfobenzoic anhydride
2-Sulfobenzoic acid cycloanhydride
NSC 11208
NSC 49162
1,3-Dihydro-2,1λ6-benzoxathiole-1,1,3-trione

Reactions

o-SULFOBENZOIC ANHYDRIDE (Benzoic acid, o-sulfo-, cyclic anhydride)product

Work with 2-Sulfobenzoic acid cyclic anhydride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl o-(chlorosulfonyl)benzoate26638-43-747 % similar Methyl 2-(aminosulfonyl)benzoate57683-71-347 % similar Phthalic anhydride85-44-945 % similar Ethyl 2-(aminosulfonyl)benzoate59777-72-944 % similar Dimethyl phthalate131-11-341 % similar 2-Sulfobenzoic acid632-25-741 % similar 2-Methanesulfonylbenzoic acid33963-55-239 % similar Diphenyl phthalate84-62-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook