2-(benzenesulfonyl)ethan-1-amine hydrochloride

• ChemBase ID: 76183
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: S(=O)(=O)(c1ccccc1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c9-6-7-12(10,11)8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H
• InChIKey: HSFNBRHAUKLROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(benzenesulfonyl)ethanamine hydrochloride
• Synonyms: 2-(benzenesulfonyl)ethan-1-amine hydrochloride; 2-Aminoethylphenylsulphone hydrochloride; 2-(phenylsulfonyl)ethanamine hydrochloride

Database IDs

• CAS Number: 38752-48-6
• MDL Number: MFCD03840163
• PubChem SID: 162041091
• PubChem CID: 13655065

CALCULATED PROPERTIES

• Acid pKa: 19.28694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3177788
• LogD (pH = 7.4): -0.6334531
• Log P: 0.16875976
• Molar Refractivity: 47.5148 cm^3
• Polarizability: 19.674511 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%
• Salt Data: HCl