4-propylbenzene-1-sulfonamide

• ChemBase ID: 258372
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC)N
• Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
• InChIKey: CICCMHNIYTXWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylbenzene-1-sulfonamide
• IUPAC Traditional name: P-propylbenzenesulfonamide
• Synonyms: 4-propylbenzenesulfonamide

Database IDs

• MDL Number: MFCD00457070
• PubChem SID: 164314282
• PubChem CID: 2265561

CALCULATED PROPERTIES

• Acid pKa: 10.431826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9818308
• LogD (pH = 7.4): 1.9814779
• Log P: 1.9818352
• Molar Refractivity: 52.4591 cm^3
• Polarizability: 21.05101 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%