4-Vinylsulfonylbenzoic acid

C₉H₈O₄SCAS 95535-40-3212.22 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Sulfone

Properties

Molecular formula: C₉H₈O₄S
Molar mass: 212.22 g/mol
Exact mass: 212.0143 Da
logP: 1.30Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

95535-40-3

SMILES

C=CS(=O)(=O)C1=CC=C(C=C1)C(=O)O

InChIKey

XVNBCTUERGUCCX-UHFFFAOYSA-N

InChI

InChI=1S/C9H8O4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h2-6H,1H2,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

4-(Vinylsulfonyl)benzoic acid

Work with 4-Vinylsulfonylbenzoic acid

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

4-(Chlorosulfonyl)benzoic acid10130-89-953 % similar 4-Carboxybenzenesulfonamide138-41-053 % similar 4-(Methylsulfonyl)benzoic acid4052-30-653 % similar Terephthalic acid100-21-052 % similar Phenyl vinyl sulfone5535-48-852 % similar 4-Vinylbenzoic acid1075-49-651 % similar Halazone80-13-749 % similar 4-Carboxybenzaldehyde619-66-949 % similar

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

Same formula

2-[(Carboxymethyl)thio]benzoic acid135-13-7 2,4-Dioxo-4-thiophen-2-yl-butyric acid methyl ester57409-51-5

Elsewhere

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