8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 195392
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H25NO6S/c1-4-23(28-35(31,32)20-12-10-17(2)11-13-20)27(30)33-24-15-14-21-22(19-8-6-5-7-9-19)16-25(29)34-26(21)18(24)3/h5-16,23,28H,4H2,1-3H3/t23-/m1/s1
• InChIKey: XYFKYXAGRUPZRH-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164251302
• PubChem CID: 3652150

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.446225
• LogD (pH = 7.4): 5.4458103
• Log P: 5.4462304
• Molar Refractivity: 141.8875 cm^3
• Polarizability: 51.79792 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds