2-oxo-4-phenyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 196154
• Molecular Formular: C31H25NO6S
• Molecular Mass: 539.5983
• Monoisotopic Mass: 539.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C31H25NO6S/c1-21-12-15-25(16-13-21)39(35,36)32-28(18-22-8-4-2-5-9-22)31(34)37-24-14-17-26-27(23-10-6-3-7-11-23)20-30(33)38-29(26)19-24/h2-17,19-20,28,32H,18H2,1H3/t28-/m1/s1
• InChIKey: QASHXJPXBHGOEF-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252064
• PubChem CID: 1800211

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0666075
• LogD (pH = 7.4): 6.0661917
• Log P: 6.0666127
• Molar Refractivity: 156.9413 cm^3
• Polarizability: 57.774044 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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