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

• ChemBase ID: 195536
• Molecular Formular: C29H29NO7S
• Molecular Mass: 535.60806
• Monoisotopic Mass: 535.16647327
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H29NO7S/c1-4-5-6-26(30-38(33,34)23-14-7-19(2)8-15-23)29(32)36-22-13-16-24-25(18-28(31)37-27(24)17-22)20-9-11-21(35-3)12-10-20/h7-18,26,30H,4-6H2,1-3H3/t26-/m1/s1
• InChIKey: JQYTXZRHNUORJM-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251446
• PubChem CID: 3831431

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.6642694
• LogD (pH = 7.4): 5.6638546
• Log P: 5.664275
• Molar Refractivity: 152.5115 cm^3
• Polarizability: 56.23846 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