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

• ChemBase ID: 195725
• Molecular Formular: C30H23NO6S
• Molecular Mass: 525.57172
• Monoisotopic Mass: 525.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C30H23NO6S/c1-20-12-15-24(16-13-20)38(34,35)31-29(22-10-6-3-7-11-22)30(33)36-23-14-17-25-26(21-8-4-2-5-9-21)19-28(32)37-27(25)18-23/h2-19,29,31H,1H3/t29-/m1/s1
• InChIKey: JXMYKUSAEYRCON-GDLZYMKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251635
• PubChem CID: 3776487

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.777946
• LogD (pH = 7.4): 5.777517
• Log P: 5.7779517
• Molar Refractivity: 152.1863 cm^3
• Polarizability: 55.929405 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds