4-[(3-methylphenyl)methoxy]benzene-1-sulfonamide

• ChemBase ID: 272018
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: S(=O)(=O)(c1ccc(OCc2cc(ccc2)C)cc1)N
• Canonical SMILES: Cc1cccc(c1)COc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H15NO3S/c1-11-3-2-4-12(9-11)10-18-13-5-7-14(8-6-13)19(15,16)17/h2-9H,10H2,1H3,(H2,15,16,17)
• InChIKey: ADAVMTSEMIRIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)methoxy]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(3-methylphenyl)methoxy]benzenesulfonamide
• Synonyms: 4-[(3-methylphenyl)methoxy]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12569426
• PubChem SID: 164327928
• PubChem CID: 43342473

CALCULATED PROPERTIES

• Acid pKa: 10.493164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6594958
• LogD (pH = 7.4): 2.6591895
• Log P: 2.6595
• Molar Refractivity: 74.3329 cm^3
• Polarizability: 29.471416 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%