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

• ChemBase ID: 198094
• Molecular Formular: C25H23NO7S
• Molecular Mass: 481.51762
• Monoisotopic Mass: 481.11952308
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H23NO7S/c1-4-22(26-34(29,30)18-9-5-15(2)6-10-18)25(28)32-17-8-12-20-19-11-7-16(31-3)13-21(19)24(27)33-23(20)14-17/h5-14,22,26H,4H2,1-3H3/t22-/m1/s1
• InChIKey: ZYUGUAWCSFDFQE-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254004
• PubChem CID: 5132692

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4839015
• LogD (pH = 7.4): 4.4834867
• Log P: 4.4839067
• Molar Refractivity: 125.1473 cm^3
• Polarizability: 50.37373 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds