N-(4-hydroxyphenyl)-N,3,4-trimethylbenzene-1-sulfonamide

• ChemBase ID: 231415
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1cc(c(cc1)C)C
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C15H17NO3S/c1-11-4-9-15(10-12(11)2)20(18,19)16(3)13-5-7-14(17)8-6-13/h4-10,17H,1-3H3
• InChIKey: CLAVCJKSZDAUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-N,3,4-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-N,3,4-trimethylbenzenesulfonamide
• Synonyms: N-(4-Hydroxy-phenyl)-3,4,N-trimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03980959
• PubChem SID: 164287325
• PubChem CID: 2437298

CALCULATED PROPERTIES

• Acid pKa: 9.500949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4078214
• LogD (pH = 7.4): 3.4044547
• Log P: 3.4078646
• Molar Refractivity: 79.8502 cm^3
• Polarizability: 31.160406 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.077

Product Information

• Purity: 95%