4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 196919
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-5-6-7-19(25-32(28,29)18-10-8-15(2)9-11-18)24(27)31-21-13-16(3)12-20-23(21)17(4)14-22(26)30-20/h8-14,19,25H,5-7H2,1-4H3/t19-/m1/s1
• InChIKey: GMSZDLULZRQTCP-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164252829
• PubChem CID: 3668439

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.201558
• LogD (pH = 7.4): 5.2011433
• Log P: 5.201564
• Molar Refractivity: 121.8188 cm^3
• Polarizability: 47.752316 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds