[3-(aminomethyl)phenyl]methanesulfonamide

• ChemBase ID: 268716
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Cc1cc(CN)ccc1)N
• Canonical SMILES: NCc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C8H12N2O2S/c9-5-7-2-1-3-8(4-7)6-13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
• InChIKey: RHJZOHHJEJUUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: [3-(aminomethyl)phenyl]methanesulfonamide
• Synonyms: [3-(aminomethyl)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD12773585
• PubChem SID: 164324626
• PubChem CID: 47003401

CALCULATED PROPERTIES

• Acid pKa: 11.041045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.518272
• LogD (pH = 7.4): -2.5601027
• Log P: -0.6787285
• Molar Refractivity: 51.2767 cm^3
• Polarizability: 20.848955 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.774

Product Information

• Purity: 95%