hydrogen 4-(aminomethyl)benzene-1-sulfonamide chloride

• ChemBase ID: 293723
• Molecular Formular: C7H10ClN2O2S-
• Molecular Mass: 221.6845
• Monoisotopic Mass: 221.01515125
• SMILES: c1c(S(=O)(=O)N)ccc(c1)CN.[Cl-]
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N.[Cl-]
• InChI: InChI=1S/C7H10N2O2S.ClH/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5,8H2,(H2,9,10,11);1H/p-1
• InChIKey: SIACJRVYIPXFKS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 4-(aminomethyl)benzene-1-sulfonamide chloride
• IUPAC Traditional name: hydrogen emilene chloride
• Synonyms: 4-Aminomethylbenzenesulfonamide hydrochloride

Database IDs

• CAS Number: 138-37-4
• MDL Number: MFCD00013005
• PubChem SID: 180679254
• PubChem CID: 21966514

CALCULATED PROPERTIES

• Acid pKa: 10.268118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2564728
• LogD (pH = 7.4): -2.1509197
• Log P: -0.54320914
• Molar Refractivity: 46.6893 cm^3
• Polarizability: 18.980124 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%