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

• ChemBase ID: 197157
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-3-18-15-24(27)31-22-16-19(10-13-21(18)22)30-23(26)7-5-4-6-14-25-32(28,29)20-11-8-17(2)9-12-20/h8-13,15-16,25H,3-7,14H2,1-2H3
• InChIKey: KEEDEHKCTBZZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253067
• PubChem CID: 1750527

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5670934
• LogD (pH = 7.4): 4.566717
• Log P: 4.567098
• Molar Refractivity: 121.8151 cm^3
• Polarizability: 47.825626 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds