4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195519
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-4-19-16-24(28)32-25-18(3)22(14-13-21(19)25)31-23(27)8-6-5-7-15-26-33(29,30)20-11-9-17(2)10-12-20/h9-14,16,26H,4-8,15H2,1-3H3
• InChIKey: SCYLDCCWUYRWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164251429
• PubChem CID: 1749115

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.080515
• LogD (pH = 7.4): 5.0801387
• Log P: 5.0805197
• Molar Refractivity: 126.8563 cm^3
• Polarizability: 49.58923 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