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

• ChemBase ID: 197555
• Molecular Formular: C27H33NO6S
• Molecular Mass: 499.61902
• Monoisotopic Mass: 499.20285878
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCCC)cc1)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCCC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H33NO6S/c1-5-7-9-20-17-25(29)34-26-19(4)24(16-15-22(20)26)33-27(30)23(10-8-6-2)28-35(31,32)21-13-11-18(3)12-14-21/h11-17,23,28H,5-10H2,1-4H3/t23-/m1/s1
• InChIKey: WQPXRAAYGJLHJP-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253465
• PubChem CID: 4671095

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.5352645
• LogD (pH = 7.4): 6.5348496
• Log P: 6.5352697
• Molar Refractivity: 135.6218 cm^3
• Polarizability: 53.26447 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