2-(2,3,5,6-tetramethylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228449
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H19NO4S/c1-10-9-11(2)13(4)16(12(10)3)23(21,22)18-15-8-6-5-7-14(15)17(19)20/h5-9,18H,1-4H3,(H,19,20)
• InChIKey: KRGBTFGKWMNEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,5,6-tetramethylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(2,3,5,6-tetramethylbenzenesulfonamido)benzoic acid
• Synonyms: 2-(2,3,5,6-Tetramethyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02720437
• PubChem SID: 164284359
• PubChem CID: 2239280

CALCULATED PROPERTIES

• Acid pKa: 4.033591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6945305
• LogD (pH = 7.4): 0.9809891
• Log P: 4.1721797
• Molar Refractivity: 90.3112 cm^3
• Polarizability: 34.59103 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.073

Product Information

• Purity: 95%