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

• ChemBase ID: 197745
• Molecular Formular: C26H31NO6S
• Molecular Mass: 485.59244
• Monoisotopic Mass: 485.18720872
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCCC)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2CCCC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-4-6-8-19-16-25(28)33-24-17-20(12-15-22(19)24)32-26(29)23(9-7-5-2)27-34(30,31)21-13-10-18(3)11-14-21/h10-17,23,27H,4-9H2,1-3H3/t23-/m1/s1
• InChIKey: OIWBQAGPUVOMLA-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253655
• PubChem CID: 3492780

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.021843
• LogD (pH = 7.4): 6.021428
• Log P: 6.021848
• Molar Refractivity: 130.5806 cm^3
• Polarizability: 51.50004 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds