(1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate

C14H24F4N2O3S — CID 87096019

IUPAC(1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C14H24F4N2O3S/c1-3-4-5-6-7-8-9-20-11-10-19(2)13(20)23-24(21,22)14(17,18)12(15)16/h10-13H,3-9H2,1-2H3
InChIKeyRIQDMVMLKFGDAU-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.55
Rot. Bonds11

About (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate

(1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87096019) has the molecular formula C14H24F4N2O3S and a molecular weight of 376.42 g/mol. Its IUPAC name is (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name(1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87096019
Molecular FormulaC14H24F4N2O3S
Molecular Weight376.42 g/mol
Exact Mass376.14
IUPAC Name(1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C14H24F4N2O3S/c1-3-4-5-6-7-8-9-20-11-10-19(2)13(20)23-24(21,22)14(17,18)12(15)16/h10-13H,3-9H2,1-2H3
InChIKeyRIQDMVMLKFGDAU-UHFFFAOYSA-N
XLogP3.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate (CID 87096019) is (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate is CCCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)F.
What is the InChIKey of (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is RIQDMVMLKFGDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F4N2O3S/c1-3-4-5-6-7-8-9-20-11-10-19(2)13(20)23-24(21,22)14(17,18)12(15)16/h10-13H,3-9H2,1-2H3.
What are the key properties of (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
(1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 376.42 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-octyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87096019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).