N-{4-[(1S)-2-chloro-1-hydroxyethyl]phenyl}-N-methylmethanesulfonamide

• ChemBase ID: 280584
• Molecular Formular: C10H14ClNO3S
• Molecular Mass: 263.74106
• Monoisotopic Mass: 263.03829199
• SMILES: S(=O)(=O)(N(c1ccc(cc1)[C@H](O)CCl)C)C
• Canonical SMILES: ClC[C@H](c1ccc(cc1)N(S(=O)(=O)C)C)O
• InChI: InChI=1S/C10H14ClNO3S/c1-12(16(2,14)15)9-5-3-8(4-6-9)10(13)7-11/h3-6,10,13H,7H2,1-2H3/t10-/m1/s1
• InChIKey: KONSDXDLUSDQTI-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863640
• PubChem SID: 180666115
• PubChem CID: 25324285

CALCULATED PROPERTIES

• Acid pKa: 13.663021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5269682
• LogD (pH = 7.4): 0.526968
• Log P: 0.5269682
• Molar Refractivity: 63.4673 cm^3
• Polarizability: 25.506456 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%