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

• ChemBase ID: 196912
• Molecular Formular: C30H25NO7S
• Molecular Mass: 543.587
• Monoisotopic Mass: 543.13517315
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C30H25NO7S/c1-19-8-12-23(13-9-19)39(34,35)31-27(16-20-6-4-3-5-7-20)30(33)37-22-11-15-25-24-14-10-21(36-2)17-26(24)29(32)38-28(25)18-22/h3-15,17-18,27,31H,16H2,1-2H3/t27-/m1/s1
• InChIKey: OXUCTGCTQCWWLJ-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252822
• PubChem CID: 1749904

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.6177053
• LogD (pH = 7.4): 5.6172895
• Log P: 5.6177106
• Molar Refractivity: 145.2423 cm^3
• Polarizability: 58.11376 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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