2-phenylethane-1-sulfonamide

• ChemBase ID: 266499
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(N)CCc1ccccc1
• Canonical SMILES: NS(=O)(=O)CCc1ccccc1
• InChI: InChI=1S/C8H11NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
• InChIKey: ROZCUVMFXOURIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethane-1-sulfonamide
• IUPAC Traditional name: phenethyl sulfamide
• Synonyms: 2-phenylethane-1-sulfonamide

Database IDs

• MDL Number: MFCD00183151
• PubChem SID: 164322409
• PubChem CID: 204808

CALCULATED PROPERTIES

• Acid pKa: 11.375776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6300735
• LogD (pH = 7.4): 0.6300333
• Log P: 0.630074
• Molar Refractivity: 47.5583 cm^3
• Polarizability: 19.327122 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%