3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195548
• Molecular Formular: C31H33NO6S
• Molecular Mass: 547.66182
• Monoisotopic Mass: 547.20285878
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C31H33NO6S/c1-21-13-15-25(16-14-21)39(35,36)32-19-9-5-8-12-29(33)37-28-18-17-26-22(2)27(20-24-10-6-4-7-11-24)31(34)38-30(26)23(28)3/h4,6-7,10-11,13-18,32H,5,8-9,12,19-20H2,1-3H3
• InChIKey: HKWJXYGZEMHNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164251458
• PubChem CID: 1749178

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.6098695
• LogD (pH = 7.4): 6.6094933
• Log P: 6.6098742
• Molar Refractivity: 151.3084 cm^3
• Polarizability: 59.164272 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds