Methyl benzenesulfinate

C₇H₈O₂SCAS 670-98-4156.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₈O₂S
Molar mass: 156.20 g/mol
Exact mass: 156.0245 Da
logP: 1.36Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

670-98-4

SMILES

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

InChIKey

PSNSVDSRLUYDKF-UHFFFAOYSA-N

InChI

InChI=1S/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3

Weigh it out

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

Reactions

METHYL BENZENESULFINATE (Benzenesulfinic acid, methyl ester)product

Work with Methyl benzenesulfinate

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 phenyl sulfoxide1193-82-444 % similar Diphenyl sulfoxide945-51-744 % similar Zinc benzenesulfinate24308-84-735 % similar Sodium benzenesulfinate873-55-235 % similar Anisole100-66-333 % similar Benzenesulfinic acid sodium salt dihydrate25932-11-032 % similar Dimethyl sulfite616-42-232 % similar Dimethyl P-phenylphosphonate2240-41-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Furfurylthiol acetate13678-68-7 Methyl (2-thienyl)acetate19432-68-9 5-Ethyl-thiophene-2-carboxylic acid23229-72-3 Ethyl 2-thiophenecarboxylate2810-04-0 Methyl phenyl sulfone3112-85-4 4,5-Dimethyl-2-thiophenecarboxylic acid40808-24-0 3-(Acetylthio)-2-methylfuran55764-25-5 Ethyl 3-thiophenecarboxylate5751-80-4

Elsewhere

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