3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 181946
• Molecular Formular: C27H25NO7S
• Molecular Mass: 507.5549
• Monoisotopic Mass: 507.13517315
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2c(c(=O)c(co2)Oc2ccc(cc2)CC)cc1
• Canonical SMILES: CCc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H25NO7S/c1-3-19-6-8-20(9-7-19)34-25-17-33-24-16-21(10-13-23(24)27(25)30)35-26(29)14-15-28-36(31,32)22-11-4-18(2)5-12-22/h4-13,16-17,28H,3,14-15H2,1-2H3
• InChIKey: NKVSATUEVKWGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 3-(4-ethylphenoxy)-4-oxochromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164237856
• PubChem CID: 5135101

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.0464706
• LogD (pH = 7.4): 5.046093
• Log P: 5.0464754
• Molar Refractivity: 134.5841 cm^3
• Polarizability: 52.406223 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds