4-oxo-2-phenyl-4H-chromen-7-yl 4-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 180940
• Molecular Formular: C26H23NO6S
• Molecular Mass: 477.52892
• Monoisotopic Mass: 477.12460846
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCC(=O)Oc1cc2oc(cc(=O)c2cc1)c1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(cc2=O)c1ccccc1)CCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H23NO6S/c1-18-9-12-21(13-10-18)34(30,31)27-15-5-8-26(29)32-20-11-14-22-23(28)17-24(33-25(22)16-20)19-6-3-2-4-7-19/h2-4,6-7,9-14,16-17,27H,5,8,15H2,1H3
• InChIKey: BWFZDZBDUFJERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-phenyl-4H-chromen-7-yl 4-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4-oxo-2-phenylchromen-7-yl 4-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164236850
• PubChem CID: 1747759

CALCULATED PROPERTIES

• Acid pKa: 10.40401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.118018
• LogD (pH = 7.4): 4.117642
• Log P: 4.118023
• Molar Refractivity: 129.1527 cm^3
• Polarizability: 50.017654 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds