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

• ChemBase ID: 197278
• Molecular Formular: C31H25NO7S
• Molecular Mass: 555.5977
• Monoisotopic Mass: 555.13517315
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C31H25NO7S/c1-20-8-15-25(16-9-20)40(35,36)32-30(22-6-4-3-5-7-22)31(34)38-24-14-17-26-27(19-29(33)39-28(26)18-24)21-10-12-23(37-2)13-11-21/h3-19,30,32H,1-2H3/t30-/m1/s1
• InChIKey: POCJVFDFEBOVMF-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253188
• PubChem CID: 3771712

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.620275
• LogD (pH = 7.4): 5.6198454
• Log P: 5.6202803
• Molar Refractivity: 158.6495 cm^3
• Polarizability: 58.453262 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds