4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195443
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-5-6-7-20(25-32(28,29)18-10-8-15(2)9-11-18)24(27)30-21-13-12-19-16(3)14-22(26)31-23(19)17(21)4/h8-14,20,25H,5-7H2,1-4H3/t20-/m1/s1
• InChIKey: XKSFFHOCROLMAR-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251353
• PubChem CID: 4252943

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: 47.752254 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