3-phenylpropane-1-sulfonamide

• ChemBase ID: 270169
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(N)CCCc1ccccc1
• Canonical SMILES: NS(=O)(=O)CCCc1ccccc1
• InChI: InChI=1S/C9H13NO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)
• InChIKey: MCAXOOCHYNKTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropane-1-sulfonamide
• IUPAC Traditional name: 3-phenylpropane-1-sulfonamide
• Synonyms: 3-phenylpropane-1-sulfonamide

Database IDs

• MDL Number: MFCD14676859
• PubChem SID: 164326079
• PubChem CID: 12574638

CALCULATED PROPERTIES

• Acid pKa: 11.704742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0746424
• LogD (pH = 7.4): 1.0746236
• Log P: 1.0746427
• Molar Refractivity: 52.1593 cm^3
• Polarizability: 21.16453 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%