N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}methanesulfonamide

• ChemBase ID: 280580
• Molecular Formular: C9H12ClNO3S
• Molecular Mass: 249.71448
• Monoisotopic Mass: 249.02264193
• SMILES: S(=O)(=O)(Nc1ccc(cc1)[C@@H](O)CCl)C
• Canonical SMILES: ClC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O
• InChI: InChI=1S/C9H12ClNO3S/c1-15(13,14)11-8-4-2-7(3-5-8)9(12)6-10/h2-5,9,11-12H,6H2,1H3/t9-/m0/s1
• InChIKey: UMJVCKLQCMEZSH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}methanesulfonamide
• Synonyms: N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}methanesulfonamide

Database IDs

• MDL Number: MFCD09863637
• PubChem SID: 180666111
• PubChem CID: 9837827

CALCULATED PROPERTIES

• Acid pKa: 9.874493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3032759
• LogD (pH = 7.4): 0.3020042
• Log P: 0.30329216
• Molar Refractivity: 58.5706 cm^3
• Polarizability: 23.681913 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%