2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine

C15H11F6NO3S2 — CID 609900

IUPAC2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F6NO3S2/c16-14(17,18)10-1-6-13(22-9-10)26-7-8-27(23,24)12-4-2-11(3-5-12)25-15(19,20)21/h1-6,9H,7-8H2
InChIKeyXOCDDLPSKHQMFU-UHFFFAOYSA-N
MW431.38 g/mol
LogP4.57
Rot. Bonds6

About 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine

2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 609900) has the molecular formula C15H11F6NO3S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID609900
Molecular FormulaC15H11F6NO3S2
Molecular Weight431.38 g/mol
Exact Mass431.01
IUPAC Name2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F6NO3S2/c16-14(17,18)10-1-6-13(22-9-10)26-7-8-27(23,24)12-4-2-11(3-5-12)25-15(19,20)21/h1-6,9H,7-8H2
InChIKeyXOCDDLPSKHQMFU-UHFFFAOYSA-N
XLogP4.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 809740
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CID 72190292
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CID 2148813
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CID 7759461
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CID 44439384
CID 44439384
CID 155526171
CID 155526171
CID 155527259
CID 155527259
CID 155537472
CID 155537472
CID 155554308
CID 155554308
CID 155556547
CID 155556547
CID 16192751
CID 16192751
CID 761520
CID 761520

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine (CID 609900) is 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine is O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is XOCDDLPSKHQMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6NO3S2/c16-14(17,18)10-1-6-13(22-9-10)26-7-8-27(23,24)12-4-2-11(3-5-12)25-15(19,20)21/h1-6,9H,7-8H2.
What are the key properties of 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 431.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethoxy)phenyl]sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 609900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).