4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 196038
• Molecular Formular: C29H29NO7S
• Molecular Mass: 535.60806
• Monoisotopic Mass: 535.16647327
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H29NO7S/c1-20-7-14-24(15-8-20)38(33,34)30-17-5-3-4-6-28(31)36-23-13-16-25-26(19-29(32)37-27(25)18-23)21-9-11-22(35-2)12-10-21/h7-16,18-19,30H,3-6,17H2,1-2H3
• InChIKey: KLPVUYXBJYITEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164251948
• PubChem CID: 1799929

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0986576
• LogD (pH = 7.4): 5.0982814
• Log P: 5.0986624
• Molar Refractivity: 152.948 cm^3
• Polarizability: 56.238728 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds