[4-(benzenesulfonyl)phenyl]methanamine

• ChemBase ID: 239188
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)c1ccccc1
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12/h1-9H,10,14H2
• InChIKey: MTVXOTIZNSJKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzenesulfonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(benzenesulfonyl)phenyl]methanamine
• Synonyms: [4-(benzenesulfonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD22392055
• PubChem SID: 164295098
• PubChem CID: 58775895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.819511
• LogD (pH = 7.4): 0.5674208
• Log P: 2.053849
• Molar Refractivity: 68.0636 cm^3
• Polarizability: 27.753035 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%