8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 196594
• Molecular Formular: C26H31NO6S
• Molecular Mass: 485.59244
• Monoisotopic Mass: 485.18720872
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1c(c2c(c(cc(=O)o2)CCC)cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-4-8-20-17-25(29)33-26-19(3)23(15-14-22(20)26)32-24(28)9-6-5-7-16-27-34(30,31)21-12-10-18(2)11-13-21/h10-15,17,27H,4-9,16H2,1-3H3
• InChIKey: WBPJSKLSYRHDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164252504
• PubChem CID: 1749208

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5250835
• LogD (pH = 7.4): 5.5247073
• Log P: 5.5250883
• Molar Refractivity: 131.4573 cm^3
• Polarizability: 51.426693 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