N-propylbenzenesulfonamide

• ChemBase ID: 250963
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccccc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H13NO2S/c1-2-8-10-13(11,12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
• InChIKey: OKPTYPHVKNNPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propylbenzenesulfonamide
• IUPAC Traditional name: N-propylbenzenesulfonamide
• Synonyms: N-propylbenzenesulfonamide

Database IDs

• MDL Number: MFCD01212648
• PubChem SID: 164306873
• PubChem CID: 2165127

CALCULATED PROPERTIES

• Acid pKa: 10.185334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.682275
• LogD (pH = 7.4): 1.6816528
• Log P: 1.682283
• Molar Refractivity: 52.3852 cm^3
• Polarizability: 21.127445 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%