methyl 3,4-bis(4-methylbenzenesulfonamido)benzoate

• ChemBase ID: 83991
• Molecular Formular: C22H22N2O6S2
• Molecular Mass: 474.54988
• Monoisotopic Mass: 474.09192843
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Nc1c(ccc(c1)C(=O)OC)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NS(=O)(=O)c1ccc(cc1)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H22N2O6S2/c1-15-4-9-18(10-5-15)31(26,27)23-20-13-8-17(22(25)30-3)14-21(20)24-32(28,29)19-11-6-16(2)7-12-19/h4-14,23-24H,1-3H3
• InChIKey: OZKOCMDFAIZGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-bis(4-methylbenzenesulfonamido)benzoate
• IUPAC Traditional name: methyl 3,4-bis(4-methylbenzenesulfonamido)benzoate
• Synonyms: methyl 3,4-di{[(4-methylphenyl)sulphonyl]amino}benzoate; methyl 3,4-di{[(4-methylphenyl)sulfonyl]amino}benzoate

Database IDs

• CAS Number: 175204-19-0
• MDL Number: MFCD00102617
• PubChem SID: 162071107
• PubChem CID: 2781242

CALCULATED PROPERTIES

• Acid pKa: 7.0863924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.968947
• LogD (pH = 7.4): 3.3934062
• Log P: 3.9788961
• Molar Refractivity: 121.8301 cm^3
• Polarizability: 48.042828 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%