4-(4-tert-butylbenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 233283
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
• InChIKey: DJHQDSIEHWQOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 440350-92-5
• MDL Number: MFCD02938130
• PubChem SID: 164289193
• PubChem CID: 773537

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2829916
• LogD (pH = 7.4): 0.6090832
• Log P: 3.7300649
• Molar Refractivity: 93.6473 cm^3
• Polarizability: 36.65125 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.258

Product Information

• Purity: 95%