2-methanesulfonylaniline hydrochloride

• ChemBase ID: 10161
• Molecular Formular: C7H10ClNO2S
• Molecular Mass: 207.6778
• Monoisotopic Mass: 207.01207725
• SMILES: c1cccc(c1N)S(=O)(=O)C.Cl
• Canonical SMILES: Nc1ccccc1S(=O)(=O)C.Cl
• InChI: InChI=1S/C7H9NO2S.ClH/c1-11(9,10)7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H
• InChIKey: MEUQLZQZRWBBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylaniline hydrochloride
• IUPAC Traditional name: 2-methanesulfonylaniline hydrochloride
• Synonyms: 2-(Methylsulphonyl)aniline hydrochloride; 2-Methylsulfonylaniline hydrochloride

Database IDs

• CAS Number: 205985-95-1
• MDL Number: MFCD00216484
• PubChem SID: 160973468
• PubChem CID: 2735177

CALCULATED PROPERTIES

• Acid pKa: 17.799387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015387298
• LogD (pH = 7.4): -0.015371793
• Log P: -0.0153715955
• Molar Refractivity: 44.762 cm^3
• Polarizability: 17.462217 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false