6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine

C16H15F5N2O4S — CID 122467188

IUPAC6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)c(OC)n1
InChIInChI=1S/C16H15F5N2O4S/c1-3-28(24,25)12-5-4-8-22-13(12)10-6-7-11(14(23-10)26-2)27-9-15(17,18)16(19,20)21/h4-8H,3,9H2,1-2H3
InChIKeyOCLJNCFNDZLUMK-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.52
Rot. Bonds7

About 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine

6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine (PubChem CID 122467188) has the molecular formula C16H15F5N2O4S and a molecular weight of 426.36 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine.

Molecular Properties

Compound Name6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine
PubChem CID122467188
Molecular FormulaC16H15F5N2O4S
Molecular Weight426.36 g/mol
Exact Mass426.07
IUPAC Name6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)c(OC)n1
InChIInChI=1S/C16H15F5N2O4S/c1-3-28(24,25)12-5-4-8-22-13(12)10-6-7-11(14(23-10)26-2)27-9-15(17,18)16(19,20)21/h4-8H,3,9H2,1-2H3
InChIKeyOCLJNCFNDZLUMK-UHFFFAOYSA-N
XLogP3.52
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.52
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 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine (CID 122467188) is 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine.
What is the SMILES notation for 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The canonical SMILES for 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine is CCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)c(OC)n1.
What is the InChIKey of 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The InChIKey is OCLJNCFNDZLUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2O4S/c1-3-28(24,25)12-5-4-8-22-13(12)10-6-7-11(14(23-10)26-2)27-9-15(17,18)16(19,20)21/h4-8H,3,9H2,1-2H3.
What are the key properties of 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine?
6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine has a molecular weight of 426.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonyl-2-pyridinyl)-2-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)pyridine is sourced from PubChem (CID 122467188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).