N-(4-propoxyphenyl)methanesulfonamide

• ChemBase ID: 248551
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OCCC)C
• Canonical SMILES: CCCOc1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C10H15NO3S/c1-3-8-14-10-6-4-9(5-7-10)11-15(2,12)13/h4-7,11H,3,8H2,1-2H3
• InChIKey: GFCOZWUZXWIXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-propoxyphenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-propoxyphenyl)methanesulfonamide
• Synonyms: N-(4-propoxyphenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD20189505
• PubChem SID: 164304461
• PubChem CID: 23200256

CALCULATED PROPERTIES

• Acid pKa: 10.594238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.068041
• LogD (pH = 7.4): 1.0677981
• Log P: 1.0680441
• Molar Refractivity: 58.477 cm^3
• Polarizability: 23.692955 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%