5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine

C17H14F8N2O4S — CID 122467322

IUPAC5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(OC)nc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H14F8N2O4S/c1-3-32(28,29)12-6-10(16(20,21)22)14(30-2)27-13(12)11-5-4-9(7-26-11)31-8-15(18,19)17(23,24)25/h4-7H,3,8H2,1-2H3
InChIKeyGOVBZDQIFKYKPD-UHFFFAOYSA-N
MW494.36 g/mol
LogP4.54
Rot. Bonds7

About 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine

5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine (PubChem CID 122467322) has the molecular formula C17H14F8N2O4S and a molecular weight of 494.36 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
PubChem CID122467322
Molecular FormulaC17H14F8N2O4S
Molecular Weight494.36 g/mol
Exact Mass494.05
IUPAC Name5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(OC)nc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C17H14F8N2O4S/c1-3-32(28,29)12-6-10(16(20,21)22)14(30-2)27-13(12)11-5-4-9(7-26-11)31-8-15(18,19)17(23,24)25/h4-7H,3,8H2,1-2H3
InChIKeyGOVBZDQIFKYKPD-UHFFFAOYSA-N
XLogP4.54
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine (CID 122467322) is 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)c(OC)nc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
The InChIKey is GOVBZDQIFKYKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F8N2O4S/c1-3-32(28,29)12-6-10(16(20,21)22)14(30-2)27-13(12)11-5-4-9(7-26-11)31-8-15(18,19)17(23,24)25/h4-7H,3,8H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine?
5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine has a molecular weight of 494.36 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-methoxy-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 122467322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).