3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 198156
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-5-6-7-21(25-32(28,29)19-11-8-15(2)9-12-19)24(27)30-18-10-13-20-16(3)17(4)23(26)31-22(20)14-18/h8-14,21,25H,5-7H2,1-4H3/t21-/m1/s1
• InChIKey: WPDPLFIXFNZROR-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164254066
• PubChem CID: 3719077

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0836873
• LogD (pH = 7.4): 5.0832725
• Log P: 5.0836926
• Molar Refractivity: 121.1347 cm^3
• Polarizability: 47.825245 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds