(Phenylsulfonyl)acetic acid

C8H8O4SCAS 3959-23-7200.21 g/mol

Open in Covalent MOL file
SOOOHO
Carboxylic acidSulfone

Properties

Molecular formula
C8H8O4S
Molar mass
200.21 g/mol
Exact mass
200.0143 Da
logP
0.54Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

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)

Weigh it out

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

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 (4-Tolylsulphonyl)acetic acid3937-96-067 % similar 2-(Benzenesulfonyl)acetamide35008-50-559 % similar 1-Phenyl-2-(phenylsulphonyl)ethan-1-one3406-03-958 % similar Phenylsulfonylacetone5000-44-258 % similar Methyl 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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