2-(2,4,6-trimethylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228511
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)Nc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C16H17NO4S/c1-10-8-11(2)15(12(3)9-10)22(20,21)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)
• InChIKey: BCVASKVMDGEDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(2,4,6-trimethylbenzenesulfonamido)benzoic acid
• Synonyms: 2-(2,4,6-Trimethyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD00572378
• PubChem SID: 164284421
• PubChem CID: 789809

CALCULATED PROPERTIES

• Acid pKa: 4.033679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.181369
• LogD (pH = 7.4): 0.4844
• Log P: 3.6587582
• Molar Refractivity: 85.27 cm^3
• Polarizability: 32.831528 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.674

Product Information

• Purity: 95%