3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195494
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-6-7-8-20(26-33(29,30)19-11-9-15(2)10-12-19)25(28)32-22-14-16(3)13-21-23(22)17(4)18(5)24(27)31-21/h9-14,20,26H,6-8H2,1-5H3/t20-/m1/s1
• InChIKey: KTULRHGHHNYNRG-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164251404
• PubChem CID: 3776457

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.597109
• LogD (pH = 7.4): 5.596694
• Log P: 5.597114
• Molar Refractivity: 126.1759 cm^3
• Polarizability: 49.5889 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