2-amino-N-phenylethane-1-sulfonamide hydrochloride

• ChemBase ID: 34429
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: NCCS(=O)(=O)Nc1ccccc1.Cl
• Canonical SMILES: NCCS(=O)(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c9-6-7-13(11,12)10-8-4-2-1-3-5-8;/h1-5,10H,6-7,9H2;1H
• InChIKey: WSKIOJNFIPWWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-phenylethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-phenylethanesulfonamide hydrochloride
• Synonyms: 2-Amino-N-phenylethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11858079
• PubChem SID: 160997736
• PubChem CID: 42941921

CALCULATED PROPERTIES

• Acid pKa: 9.642886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9820063
• LogD (pH = 7.4): -1.3769647
• Log P: -0.51036036
• Molar Refractivity: 50.8148 cm^3
• Polarizability: 20.851498 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.441

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%