Metabolite montelukast sulfoxide
- Name
- montelukast sulfoxide
- Description
- Not Available
- Structure
Structure for montelukast sulfoxide
- Synonyms
- Not Available
- UNII
- PND36Y6B5I
- CAS number
- Not Available
- Weight
- Average: 602.183
Monoisotopic: 601.205357042 - Chemical Formula
- C35H36ClNO4S
- InChI Key
- QFTNWCBEAVHLQA-XNHCCDLUSA-N
- InChI
- InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1
- IUPAC Name
- 2-(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl]methyl}cyclopropyl)acetic acid
- SMILES
- [H]OC(=O)C([H])([H])C1(C([H])([H])S(=O)[C@@]([H])(C2=C([H])C([H])=C([H])C(\C([H])=C(/[H])C3=NC4=C(C([H])=C([H])C(Cl)=C4[H])C([H])=C3[H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 232.19695 predictedDeepCCS 1.0 (2019) [M-H]- 232.19695 predictedDeepCCS 1.0 (2019) [M-H]- 232.19695 predictedDeepCCS 1.0 (2019) [M+H]+ 234.07928 predictedDeepCCS 1.0 (2019) [M+H]+ 234.07928 predictedDeepCCS 1.0 (2019) [M+H]+ 234.07928 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.68509 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.68509 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.68509 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000601 mg/mL ALOGPS logP 5.58 ALOGPS logP 6.5 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 4.09 Chemaxon pKa (Strongest Basic) 3.09 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.49 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 171.11 m3·mol-1 Chemaxon Polarizability 66.06 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon