Metabolite 4-Sulfonyloxy dexlansoprazole sulfide

Name
4-Sulfonyloxy dexlansoprazole sulfide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
1H-BENZIMIDAZOL-7-OL, 2-(((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDINYL)METHYL)THIO)-, 7-(HYDROGEN SULFATE) / 4-SULFONYLOXY LANSOPRAZOLE SULFIDE
UNII
XFR534C6MJ
CAS number
1421609-89-3
Weight
Average: 449.42
Monoisotopic: 449.0326974
Chemical Formula
C16H14F3N3O5S2
InChI Key
KMFXPGJBUJZLEE-UHFFFAOYSA-N
InChI
InChI=1S/C16H14F3N3O5S2/c1-9-11(20-6-5-12(9)26-8-16(17,18)19)7-28-15-21-10-3-2-4-13(14(10)22-15)27-29(23,24)25/h2-6H,7-8H2,1H3,(H,21,22)(H,23,24,25)
IUPAC Name
[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-7-yl]oxidanesulfonic acid
SMILES
CC1=C(CSC2=NC3=C(N2)C(OS(O)(=O)=O)=CC=C3)N=CC=C1OCC(F)(F)F
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
ChemSpider
52083778
Predicted Properties
PropertyValueSource
logP0.71Chemaxon
pKa (Strongest Acidic)-2.7Chemaxon
pKa (Strongest Basic)6.09Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area114.4 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity98.21 m3·mol-1Chemaxon
Polarizability40.03 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon