2-methanesulfonyl-1-phenylethan-1-amine hydrochloride

• ChemBase ID: 286247
• Molecular Formular: C9H14ClNO2S
• Molecular Mass: 235.73096
• Monoisotopic Mass: 235.04337737
• SMILES: S(=O)(=O)(CC(c1ccccc1)N)C.Cl
• Canonical SMILES: NC(c1ccccc1)CS(=O)(=O)C.Cl
• InChI: InChI=1S/C9H13NO2S.ClH/c1-13(11,12)7-9(10)8-5-3-2-4-6-8;/h2-6,9H,7,10H2,1H3;1H
• InChIKey: WCDKQADHUMHVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-methanesulfonyl-1-phenylethanamine hydrochloride
• Synonyms: 2-methanesulfonyl-1-phenylethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD15176477
• PubChem SID: 180671778
• PubChem CID: 72150571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4850135
• LogD (pH = 7.4): -0.7915239
• Log P: -0.16152614
• Molar Refractivity: 52.269 cm^3
• Polarizability: 21.54781 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.153

Product Information

• Purity: 95%