4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 197935
• Molecular Formular: C30H31NO7S
• Molecular Mass: 549.63464
• Monoisotopic Mass: 549.18212334
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C30H31NO7S/c1-5-6-7-26(31-39(34,35)23-14-8-19(2)9-15-23)30(33)37-27-17-16-24-25(18-28(32)38-29(24)20(27)3)21-10-12-22(36-4)13-11-21/h8-18,26,31H,5-7H2,1-4H3/t26-/m1/s1
• InChIKey: XYSAAPXSRTVELE-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164253845
• PubChem CID: 3758459

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.177691
• LogD (pH = 7.4): 6.177276
• Log P: 6.177696
• Molar Refractivity: 157.5527 cm^3
• Polarizability: 58.002823 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds