8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197819
• Molecular Formular: C26H23NO6S
• Molecular Mass: 477.52892
• Monoisotopic Mass: 477.12460846
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H23NO6S/c1-17-8-10-20(11-9-17)34(30,31)27-15-14-24(28)32-23-13-12-21-22(19-6-4-3-5-7-19)16-25(29)33-26(21)18(23)2/h3-13,16,27H,14-15H2,1-2H3
• InChIKey: KIUNBPXKLIUGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253729
• PubChem CID: 3604021

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5919514
• LogD (pH = 7.4): 4.5915737
• Log P: 4.591956
• Molar Refractivity: 137.569 cm^3
• Polarizability: 49.959827 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds