2-methoxy-5-phenylmethanesulfonylaniline

• ChemBase ID: 11120
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C14H15NO3S/c1-18-14-8-7-12(9-13(14)15)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3
• InChIKey: XTTHAADPPZNOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-phenylmethanesulfonylaniline
• IUPAC Traditional name: 2-methoxy-5-phenylmethanesulfonylaniline
• Synonyms: 2-Methoxy-5-phenylmethanesulfonyl-phenylamine

Database IDs

• CAS Number: 2815-50-1
• MDL Number: MFCD00725362
• PubChem SID: 160974427
• PubChem CID: 76059

CALCULATED PROPERTIES

• Acid pKa: 18.544172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.703163
• LogD (pH = 7.4): 1.7036138
• Log P: 1.7036195
• Molar Refractivity: 75.7548 cm^3
• Polarizability: 29.55599 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false