(Phenylsulfonyl)acetic acid

C₈H₈O₄SCAS 3959-23-7200.21 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfone

Properties

Molecular formula: C₈H₈O₄S
Molar mass: 200.21 g/mol
Exact mass: 200.0143 Da
logP: 0.54Crippen 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

3959-23-7

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC(=O)O

InChIKey

YTEFAALYDTWTLB-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

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Names and synonyms

1 names

(Phenylsulphonyl)acetic acid

Work with (Phenylsulfonyl)acetic 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

3-(Benzenesulfonyl)propanoic acid10154-71-969 % similar 2-(4-Chlorobenzenesulfonyl)acetic acid3405-89-867 % similar 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-067 % similar 2-(Benzenesulfonyl)acetamide35008-50-559 % similar 1-Phenyl-2-(phenylsulfonyl)ethanone3406-03-958 % similar Phenylsulfonylacetone5000-44-258 % similar Methyl 2-(phenylsulfonyl)acetate34097-60-453 % similar Bis(phenylsulfonyl)methane3406-02-852 % similar

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

Same formula

2-Methanesulfonylbenzoic acid33963-55-2 4-(Methylsulfonyl)benzoic acid4052-30-6 3-Methanesulfonylbenzoic acid5345-27-7

Elsewhere

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