4-pentamethylbenzenesulfonamidobenzoic acid

• ChemBase ID: 236276
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C18H21NO4S/c1-10-11(2)13(4)17(14(5)12(10)3)24(22,23)19-16-8-6-15(7-9-16)18(20)21/h6-9,19H,1-5H3,(H,20,21)
• InChIKey: HZSWWPADEATJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentamethylbenzenesulfonamidobenzoic acid
• IUPAC Traditional name: 4-pentamethylbenzenesulfonamidobenzoic acid
• Synonyms: 4-{[(pentamethylphenyl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06358069
• PubChem SID: 164292186
• PubChem CID: 2513546

CALCULATED PROPERTIES

• Acid pKa: 4.4897146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6358063
• LogD (pH = 7.4): 1.8361899
• Log P: 4.6856008
• Molar Refractivity: 95.3524 cm^3
• Polarizability: 36.34976 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.892

Product Information

• Purity: 95%