[4-(aminomethyl)phenyl]methanesulfonamide

• ChemBase ID: 262950
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(Cc1ccc(cc1)CN)N
• Canonical SMILES: NCc1ccc(cc1)CS(=O)(=O)N
• InChI: InChI=1S/C8H12N2O2S/c9-5-7-1-3-8(4-2-7)6-13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
• InChIKey: NBYQWCMTKNOMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: [4-(aminomethyl)phenyl]methanesulfonamide
• Synonyms: [4-(aminomethyl)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD08444222
• PubChem SID: 164318860
• PubChem CID: 9167228

CALCULATED PROPERTIES

• Acid pKa: 11.055903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5202966
• LogD (pH = 7.4): -2.5778298
• Log P: -0.68179536
• 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

• Hydrophobicity(logP): -0.774

Product Information

• Purity: 95%