4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 197260
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C25H29NO6S/c1-4-19-16-24(28)32-22-15-18(3)14-21(25(19)22)31-23(27)8-6-5-7-13-26-33(29,30)20-11-9-17(2)10-12-20/h9-12,14-16,26H,4-8,13H2,1-3H3
• InChIKey: CDVNFKMEAIVLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164253170
• PubChem CID: 1750746

CALCULATED PROPERTIES

• Molar Refractivity: 126.8563 cm^3
• Polarizability: 49.58928 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• 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

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds