3-(Methylsulphonyl)aniline

C₇H₉NO₂SCAS 35216-39-8171.21 g/mol

Open in Covalent MOL file

Primary amine Sulfone

Properties

Molecular formula: C₇H₉NO₂S
Molar mass: 171.21 g/mol
Exact mass: 171.0354 Da
logP: 0.67Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 30 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

35216-39-8

SMILES

CS(=O)(=O)C1=CC=CC(=C1)N

InChIKey

MBNPJRQKQLLRIS-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3

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Names and synonyms

1 names

3-(Methylsulfonyl)aniline

Work with 3-(Methylsulphonyl)aniline

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

3,3′-Diaminodiphenyl sulfone599-61-162 % similar 3-Bromophenylmethylsulfone34896-80-561 % similar 4-(Methylsulfonyl)aniline5470-49-559 % similar 3-Aminobenzenesulfonamide98-18-058 % similar Metanilic acid121-47-156 % similar Methyl phenyl sulfone3112-85-454 % similar Sodium m-aminobenzenesulfonate1126-34-753 % similar 2-Chloro-4-(methylsulfonyl)benzenamine13244-35-451 % similar

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

Same formula

N-Phenylmethanesulfonamide1197-22-4 (R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-5 2-Thienylalanine2021-58-1 Ethyl 4-methylthiazole-5-carboxylate20582-55-2 L-2-Thienylalanine22951-96-8 4-(1-Methylethyl)-2-thiazolecarboxylic acid300831-06-5 Ethyl 2-aminothiophene-3-carboxylate31891-06-2 (αS)-α-Amino-3-thiophenepropanoic acid3685-51-6

Elsewhere

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