7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 196947
• Molecular Formular: C26H31NO6S
• Molecular Mass: 485.59244
• Monoisotopic Mass: 485.18720872
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCC)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1cc(C)cc2c1c(CCC)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-5-7-9-21(27-34(30,31)20-12-10-17(3)11-13-20)26(29)33-23-15-18(4)14-22-25(23)19(8-6-2)16-24(28)32-22/h10-16,21,27H,5-9H2,1-4H3/t21-/m1/s1
• InChIKey: VOKSHFOBOGTAMB-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164252857
• PubChem CID: 3609472

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.090696
• LogD (pH = 7.4): 6.090281
• Log P: 6.090701
• Molar Refractivity: 131.0208 cm^3
• Polarizability: 51.42648 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds