3-(Benzenesulfonyl)propanoic acid

C9H10O4SCAS 10154-71-9214.23 g/mol

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Carboxylic acidSulfone

Properties

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

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

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)

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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

(Phenylsulfonyl)acetic acid3959-23-769 % similar Phenylpropanoic acid501-52-052 % similar 4-Phenylbutyric acid1821-12-150 % similar ((2-Chloroethyl)sulphonyl)benzene938-09-050 % similar Benzenepentanoic acid2270-20-449 % similar Bis(phenylsulfonyl)methane3406-02-848 % similar 9-Phenylnonanoic acid16269-06-047 % similar 3-Benzoylpropionic acid2051-95-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl phenylsulfonyl acetate34097-60-4 (4-Tolylsulphonyl)acetic acid3937-96-0 4-(Methylsulfonyl)phenylacetic acid90536-66-6

Elsewhere

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