1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium

C11H6ClF4N2S+ — CID 140806303

IUPAC1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium
SMILESFC(F)(Sc1ccc(Cl)cc1)C(F)(F)N1C=[C+]N=C1
InChIInChI=1S/C11H6ClF4N2S/c12-8-1-3-9(4-2-8)19-11(15,16)10(13,14)18-6-5-17-7-18/h1-4,6-7H/q+1
InChIKeyMMEYGSIBCOYSIG-UHFFFAOYSA-N
MW309.70 g/mol
LogP4.24
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium

1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium (PubChem CID 140806303) has the molecular formula C11H6ClF4N2S+ and a molecular weight of 309.70 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium
PubChem CID140806303
Molecular FormulaC11H6ClF4N2S+
Molecular Weight309.70 g/mol
Exact Mass308.99
IUPAC Name1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium
SMILESFC(F)(Sc1ccc(Cl)cc1)C(F)(F)N1C=[C+]N=C1
InChIInChI=1S/C11H6ClF4N2S/c12-8-1-3-9(4-2-8)19-11(15,16)10(13,14)18-6-5-17-7-18/h1-4,6-7H/q+1
InChIKeyMMEYGSIBCOYSIG-UHFFFAOYSA-N
XLogP4.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium (CID 140806303) is 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium is FC(F)(Sc1ccc(Cl)cc1)C(F)(F)N1C=[C+]N=C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium?
The InChIKey is MMEYGSIBCOYSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4N2S/c12-8-1-3-9(4-2-8)19-11(15,16)10(13,14)18-6-5-17-7-18/h1-4,6-7H/q+1.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium?
1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium has a molecular weight of 309.70 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]-4H-imidazol-4-ylium is sourced from PubChem (CID 140806303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).