3-(Benzenesulfonyl)propanoic acid

C₉H₁₀O₄SCAS 10154-71-9214.23 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfone

Properties

Molecular formula: C₉H₁₀O₄S
Molar mass: 214.23 g/mol
Exact mass: 214.0300 Da
logP: 0.94Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4

Identifiers

CAS number

10154-71-9

SMILES

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

InChIKey

WGTYYNCSWCKXAI-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

3-(Phenylsulfonyl)propionic acid

Work with 3-(Benzenesulfonyl)propanoic 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

[(2-Chloroethyl)sulfonyl]benzene938-09-050 % similar Benzenepentanoic acid2270-20-449 % similar Bis(phenylsulfonyl)methane3406-02-848 % similar 8-Phenyloctanoic acid26547-51-347 % similar Benzenepentadecanoic acid40228-93-147 % similar 1-Phenyl-2-(phenylsulfonyl)ethanone3406-03-946 % similar 3-Phenoxypropionic acid7170-38-946 % similar δ-Oxobenzenepentanoic acid1501-05-945 % similar

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

Same formula

Methyl 2-(phenylsulfonyl)acetate34097-60-4 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-0 4-(Methylsulfonyl)phenylacetic acid90536-66-6

Elsewhere

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