chempirical

2-Methoxy-5-(methylsulfonyl)benzoic acid

C9H10O5SCAS 50390-76-6230.23 g/mol

Open in Covalent MOL file
OSOOOOH
Carboxylic acidEtherSulfone

Properties

Molecular formula
C9H10O5S
Molar mass
230.23 g/mol
Exact mass
230.0249 Da
Melting point
190 °C
logP
0.80Crippen estimate
Polar surface area
80.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
50390-76-6
SMILES
COc1ccc(S(C)(=O)=O)cc1C(=O)O
InChIKey
BXWLVQXAFBWKSR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)

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Names and synonyms

4 names
  • Benzoic acid, 2-methoxy-5-(methylsulfonyl)-
  • 6-Methoxy-3-methylsulfonylbenzoic acid
  • 5-Methylsulfonyl-2-methoxybenzoic acid
  • 2-Methoxy-5-methylsulphonylbenzoic acid

Work with 2-Methoxy-5-(methylsulfonyl)benzoic 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

5-(Aminosulfonyl)-2-methoxybenzoic acid22117-85-769 % similar Methyl 2-methoxy-5-(methylsulfonyl)benzoate63484-12-867 % similar 5-(Ethylsulfonyl)-2-methoxybenzoic acid4840-63-566 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-160 % similar 2,5-Dimethoxybenzoic acid2785-98-060 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-260 % similar 5-Bromo-2-methoxybenzoic acid2476-35-957 % similar 5-Chloro-2-methoxybenzoic acid3438-16-257 % similar

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

Elsewhere

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