4-(4-tert-butylbenzenesulfonamido)benzoic acid

• ChemBase ID: 238757
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H19NO4S/c1-17(2,3)13-6-10-15(11-7-13)23(21,22)18-14-8-4-12(5-9-14)16(19)20/h4-11,18H,1-3H3,(H,19,20)
• InChIKey: WSXARGRPZNRDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-tert-butylbenzenesulfonamido)benzoic acid
• Synonyms: 4-{[(4-tert-butylphenyl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD05993759
• PubChem SID: 164294667
• PubChem CID: 2960409

CALCULATED PROPERTIES

• Acid pKa: 4.489716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6134872
• LogD (pH = 7.4): 0.79265994
• Log P: 3.6635504
• Molar Refractivity: 88.8123 cm^3
• Polarizability: 34.810505 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.373

Product Information

• Purity: 95%