8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 196777
• Molecular Formular: C25H23NO7S
• Molecular Mass: 481.51762
• Monoisotopic Mass: 481.11952308
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H23NO7S/c1-14-5-8-18(9-6-14)34(29,30)26-16(3)24(27)32-22-12-11-20-19-10-7-17(31-4)13-21(19)25(28)33-23(20)15(22)2/h5-13,16,26H,1-4H3/t16-/m1/s1
• InChIKey: BRYLPBDMTRHMQC-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252687
• PubChem CID: 1749574

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4748006
• LogD (pH = 7.4): 4.4743867
• Log P: 4.474806
• Molar Refractivity: 125.6645 cm^3
• Polarizability: 50.29973 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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