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

• ChemBase ID: 196125
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-16-9-11-20(12-10-16)33(29,30)26-15-7-5-6-8-23(27)31-22-14-13-21-17(2)18(3)25(28)32-24(21)19(22)4/h9-14,26H,5-8,15H2,1-4H3
• InChIKey: KELDYEZZMHMVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252035
• PubChem CID: 1800127

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0314965
• LogD (pH = 7.4): 5.0311203
• Log P: 5.0315013
• Molar Refractivity: 126.6124 cm^3
• Polarizability: 49.58911 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds