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

• ChemBase ID: 196790
• Molecular Formular: C27H25NO7S
• Molecular Mass: 507.5549
• Monoisotopic Mass: 507.13517315
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H25NO7S/c1-4-24(28-36(31,32)21-12-5-17(2)6-13-21)27(30)34-20-11-14-22-23(16-26(29)35-25(22)15-20)18-7-9-19(33-3)10-8-18/h5-16,24,28H,4H2,1-3H3/t24-/m1/s1
• InChIKey: RROKKSMELJMZKU-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252700
• PubChem CID: 3469420

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.775132
• LogD (pH = 7.4): 4.7747173
• Log P: 4.7751374
• Molar Refractivity: 143.3095 cm^3
• Polarizability: 52.563904 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