5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine

C14H11ClF7N3O2S — CID 152558181

IUPAC5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
SMILESCCS(=O)(=O)c1cc(Cl)cnc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C14H11ClF7N3O2S/c1-3-28(26,27)8-4-7(15)5-23-10(8)11-24-6-9(25(11)2)12(16,17)13(18,19)14(20,21)22/h4-6H,3H2,1-2H3
InChIKeyYOXVBHLXGHMMSJ-UHFFFAOYSA-N
MW453.77 g/mol
LogP4.22
Rot. Bonds5

About 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine

5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine (PubChem CID 152558181) has the molecular formula C14H11ClF7N3O2S and a molecular weight of 453.77 g/mol. Its IUPAC name is 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine.

Molecular Properties

Compound Name5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
PubChem CID152558181
Molecular FormulaC14H11ClF7N3O2S
Molecular Weight453.77 g/mol
Exact Mass453.01
IUPAC Name5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
SMILESCCS(=O)(=O)c1cc(Cl)cnc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C14H11ClF7N3O2S/c1-3-28(26,27)8-4-7(15)5-23-10(8)11-24-6-9(25(11)2)12(16,17)13(18,19)14(20,21)22/h4-6H,3H2,1-2H3
InChIKeyYOXVBHLXGHMMSJ-UHFFFAOYSA-N
XLogP4.22
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.77
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
The IUPAC name of 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine (CID 152558181) is 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine.
What is the SMILES notation for 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
The canonical SMILES for 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine is CCS(=O)(=O)c1cc(Cl)cnc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
The InChIKey is YOXVBHLXGHMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF7N3O2S/c1-3-28(26,27)8-4-7(15)5-23-10(8)11-24-6-9(25(11)2)12(16,17)13(18,19)14(20,21)22/h4-6H,3H2,1-2H3.
What are the key properties of 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine has a molecular weight of 453.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine is sourced from PubChem (CID 152558181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).