5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 181661
• Molecular Formular: C28H27NO7S
• Molecular Mass: 521.58148
• Monoisotopic Mass: 521.15082321
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1)O
• Canonical SMILES: O=C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO7S/c1-19-11-13-22(14-12-19)37(33,34)29-15-7-3-6-10-27(32)35-21-16-23(30)28-24(31)18-25(36-26(28)17-21)20-8-4-2-5-9-20/h2,4-5,8-9,11-14,16-18,29-30H,3,6-7,10,15H2,1H3
• InChIKey: ZIZFCPKSGQPCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164237571
• PubChem CID: 5558661

CALCULATED PROPERTIES

• Acid pKa: 8.1198845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.3525634
• LogD (pH = 7.4): 5.278489
• Log P: 5.3535953
• Molar Refractivity: 140.3356 cm^3
• Polarizability: 54.31843 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds