3-[(benzenesulfonyl)methyl]aniline

• ChemBase ID: 272308
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: S(=O)(=O)(Cc1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c14-12-6-4-5-11(9-12)10-17(15,16)13-7-2-1-3-8-13/h1-9H,10,14H2
• InChIKey: HBPCCGVNCORBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfonyl)methyl]aniline
• IUPAC Traditional name: 3-[(benzenesulfonyl)methyl]aniline
• Synonyms: 3-[(benzenesulfonyl)methyl]aniline

Database IDs

• MDL Number: MFCD11840261
• PubChem SID: 164328218
• PubChem CID: 21680512

CALCULATED PROPERTIES

• Acid pKa: 18.574078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8492718
• LogD (pH = 7.4): 1.8611373
• Log P: 1.8612907
• Molar Refractivity: 69.2916 cm^3
• Polarizability: 27.034317 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%