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

• ChemBase ID: 183798
• Molecular Formular: C26H23NO6S
• Molecular Mass: 477.52892
• Monoisotopic Mass: 477.12460846
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCC(=O)Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)CCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H23NO6S/c1-18-9-12-21(13-10-18)34(30,31)27-15-5-8-25(28)32-20-11-14-22-23(19-6-3-2-4-7-19)17-26(29)33-24(22)16-20/h2-4,6-7,9-14,16-17,27H,5,8,15H2,1H3
• InChIKey: PTYPEGMMARSAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239708
• PubChem CID: 1771098

CALCULATED PROPERTIES

• Acid pKa: 10.404013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3671913
• LogD (pH = 7.4): 4.366815
• Log P: 4.367196
• Molar Refractivity: 137.2828 cm^3
• Polarizability: 50.033524 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