6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197825
• Molecular Formular: C28H26ClNO6S
• Molecular Mass: 540.02714
• Monoisotopic Mass: 539.11693624
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1Cl)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H26ClNO6S/c1-4-18(3)27(30-37(33,34)20-12-10-17(2)11-13-20)28(32)36-25-16-24-22(14-23(25)29)21(15-26(31)35-24)19-8-6-5-7-9-19/h5-16,18,27,30H,4H2,1-3H3/t18-,27-/m0/s1
• InChIKey: KJAXGNLGPHVYHI-MYUZEXMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-phenylchromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253735
• PubChem CID: 1751972

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.34639
• LogD (pH = 7.4): 6.345974
• Log P: 6.346395
• Molar Refractivity: 150.7237 cm^3
• Polarizability: 55.619087 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds