3-Chloro-4-(methylsulfonyl)thiophene-2-carboxylic acid

C6H5ClO4S2CAS 175201-86-2240.67 g/mol

Open in Covalent MOL file
SOOSClOOH
Aryl halideCarboxylic acidSulfone

Properties

Molecular formula
C6H5ClO4S2
Molar mass
240.67 g/mol
Exact mass
239.9318 Da
logP
1.50Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

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

Identifiers

CAS number
175201-86-2
SMILES
CS(=O)(=O)C1=CSC(=C1Cl)C(=O)O
InChIKey
JHEWQNWRWAMWIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)

Weigh it out

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

Work with 3-Chloro-4-(methylsulfonyl)thiophene-2-carboxylic 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-Methanesulfonylbenzoic acid33963-55-245 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-241 % similar 4-(Methylsulfonyl)benzoic acid4052-30-640 % similar 3-Methanesulfonylbenzoic acid5345-27-740 % similar 3-Chlorothiophene-2-carboxylic acid59337-89-238 % similar 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid142994-06-738 % similar 3,4-Dichloro-5-isothiazolecarboxylic acid18480-53-037 % similar 3-Chlorobenzo[b]thiophene-2-carboxylic acid21211-22-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-(chlorosulfonyl)-2-thiophenecarboxylate59337-92-7

Elsewhere

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