1-phenylethane-1-sulfonamide

• ChemBase ID: 276954
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(C(c1ccccc1)C)N
• Canonical SMILES: CC(S(=O)(=O)N)c1ccccc1
• InChI: InChI=1S/C8H11NO2S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H2,9,10,11)
• InChIKey: SPSQEKCXVRMSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethane-1-sulfonamide
• IUPAC Traditional name: 1-phenylethanesulfonamide
• Synonyms: 1-phenylethane-1-sulfonamide

Database IDs

• MDL Number: MFCD16672021
• PubChem SID: 164332864
• PubChem CID: 11275445

CALCULATED PROPERTIES

• Acid pKa: 11.145435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9101762
• LogD (pH = 7.4): 0.9101079
• Log P: 0.91017705
• Molar Refractivity: 47.3459 cm^3
• Polarizability: 19.324127 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%