5-Mesyl-o-anisic acid

C₉H₁₀O₅SCAS 50390-76-6230.23 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Sulfone

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 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

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

5 names

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

Work with 5-Mesyl-o-anisic 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 2-Methoxy-5-methylbenzoic acid25045-36-759 % similar 5-Bromo-2-methoxybenzoic acid2476-35-957 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook