N-[(4-methoxyphenyl)methyl]methanesulfonamide

• ChemBase ID: 246269
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNS(=O)(=O)C
• InChI: InChI=1S/C9H13NO3S/c1-13-9-5-3-8(4-6-9)7-10-14(2,11)12/h3-6,10H,7H2,1-2H3
• InChIKey: OFSFIXASTARXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]methanesulfonamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]methanesulfonamide
• Synonyms: N-[(4-methoxyphenyl)methyl]methanesulfonamide

Database IDs

• MDL Number: MFCD01212931
• PubChem SID: 164302179
• PubChem CID: 669028

CALCULATED PROPERTIES

• Acid pKa: 11.447345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25522795
• LogD (pH = 7.4): 0.2551939
• Log P: 0.2552284
• Molar Refractivity: 54.0394 cm^3
• Polarizability: 21.862915 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%