3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

C19H19ClF3NO3S2 — CID 118434289

IUPAC3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCSc1cnc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)c(Cl)c1
InChIInChI=1S/C19H19ClF3NO3S2/c1-18(29(25,26)14-5-3-4-12(8-14)19(21,22)23)6-7-27-16(10-18)17-15(20)9-13(28-2)11-24-17/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyLEFXCSLOYHOVTN-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.56
Rot. Bonds4

About 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434289) has the molecular formula C19H19ClF3NO3S2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434289
Molecular FormulaC19H19ClF3NO3S2
Molecular Weight465.95 g/mol
Exact Mass465.04
IUPAC Name3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCSc1cnc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)c(Cl)c1
InChIInChI=1S/C19H19ClF3NO3S2/c1-18(29(25,26)14-5-3-4-12(8-14)19(21,22)23)6-7-27-16(10-18)17-15(20)9-13(28-2)11-24-17/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyLEFXCSLOYHOVTN-UHFFFAOYSA-N
XLogP5.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434289) is 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CSc1cnc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)c(Cl)c1.
What is the InChIKey of 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is LEFXCSLOYHOVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO3S2/c1-18(29(25,26)14-5-3-4-12(8-14)19(21,22)23)6-7-27-16(10-18)17-15(20)9-13(28-2)11-24-17/h3-5,8-9,11,16H,6-7,10H2,1-2H3.
What are the key properties of 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 465.95 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).