4-oxo-3-phenoxy-4H-chromen-7-yl 2-(4-methylbenzenesulfonamido)acetate

• ChemBase ID: 182792
• Molecular Formular: C24H19NO7S
• Molecular Mass: 465.47516
• Monoisotopic Mass: 465.08822295
• SMILES: S(=O)(=O)(NCC(=O)Oc1cc2c(c(=O)c(co2)Oc2ccccc2)cc1)c1ccc(cc1)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H19NO7S/c1-16-7-10-19(11-8-16)33(28,29)25-14-23(26)32-18-9-12-20-21(13-18)30-15-22(24(20)27)31-17-5-3-2-4-6-17/h2-13,15,25H,14H2,1H3
• InChIKey: DHGKFXLTKXJGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl 2-(4-methylbenzenesulfonamido)acetate
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl 2-(4-methylbenzenesulfonamido)acetate

Database IDs

• PubChem SID: 164238702
• PubChem CID: 1222578

CALCULATED PROPERTIES

• Acid pKa: 10.371974
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8514676
• LogD (pH = 7.4): 3.8510625
• Log P: 3.8514729
• Molar Refractivity: 120.2425 cm^3
• Polarizability: 46.976482 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds