2-phenylmethanesulfonylethan-1-amine hydrochloride

• ChemBase ID: 257300
• Molecular Formular: C9H14ClNO2S
• Molecular Mass: 235.73096
• Monoisotopic Mass: 235.04337737
• SMILES: S(=O)(=O)(CCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCS(=O)(=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C9H13NO2S.ClH/c10-6-7-13(11,12)8-9-4-2-1-3-5-9;/h1-5H,6-8,10H2;1H
• InChIKey: AWGRQDRUJTVJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylmethanesulfonylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-phenylmethanesulfonylethanamine hydrochloride
• Synonyms: 2-(benzylsulfonyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11099653
• PubChem SID: 164313210
• PubChem CID: 42948508

CALCULATED PROPERTIES

• Acid pKa: 19.338318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6645045
• LogD (pH = 7.4): -1.0099518
• Log P: -0.069104
• Molar Refractivity: 52.5158 cm^3
• Polarizability: 21.547964 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.074

Product Information

• Purity: 95%