4-methyl-3-(2,4,6-trimethylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228735
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)Nc1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C17H19NO4S/c1-10-7-12(3)16(13(4)8-10)23(21,22)18-15-9-14(17(19)20)6-5-11(15)2/h5-9,18H,1-4H3,(H,19,20)
• InChIKey: LTUWGDCXUSDXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2,4,6-trimethylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(2,4,6-trimethylbenzenesulfonamido)benzoic acid
• Synonyms: 4-Methyl-3-(2,4,6-trimethyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02931948
• PubChem SID: 164284645
• PubChem CID: 2365550

CALCULATED PROPERTIES

• Acid pKa: 4.16858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.823128
• LogD (pH = 7.4): 1.0709846
• Log P: 4.1721797
• Molar Refractivity: 90.3112 cm^3
• Polarizability: 34.590744 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.983

Product Information

• Purity: 95%