4-(aminomethyl)benzene-1-sulfonic acid

• ChemBase ID: 113176
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)O
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H9NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H,9,10,11)
• InChIKey: WYVXAVWJOAZDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(aminomethyl)benzenesulfonic acid
• Synonyms: 4-(aminomethyl)benzene-1-sulfonic acid; 4-(Aminomethyl)benzenesulfonic acid

Database IDs

• MDL Number: MFCD00856371
• PubChem SID: 162097835
• PubChem CID: 188962

CALCULATED PROPERTIES

• Acid pKa: -2.2935371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7296466
• LogD (pH = 7.4): -0.7336756
• Log P: -0.72959685
• Molar Refractivity: 45.1539 cm^3
• Polarizability: 18.304977 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.059
• Hydrophobicity(logP): -3.963

Product Information

• Purity: 95%; 95+%