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

C10H16F4N2O3S — CID 87095946

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C10H16F4N2O3S/c1-3-4-5-16-7-6-15(2)9(16)19-20(17,18)10(13,14)8(11)12/h6-9H,3-5H2,1-2H3
InChIKeyJEHJRWHJDUFZRO-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.99
Rot. Bonds7

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

(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87095946) has the molecular formula C10H16F4N2O3S and a molecular weight of 320.31 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87095946
Molecular FormulaC10H16F4N2O3S
Molecular Weight320.31 g/mol
Exact Mass320.08
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C10H16F4N2O3S/c1-3-4-5-16-7-6-15(2)9(16)19-20(17,18)10(13,14)8(11)12/h6-9H,3-5H2,1-2H3
InChIKeyJEHJRWHJDUFZRO-UHFFFAOYSA-N
XLogP1.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate (CID 87095946) is (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate is CCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)C(F)F.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is JEHJRWHJDUFZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F4N2O3S/c1-3-4-5-16-7-6-15(2)9(16)19-20(17,18)10(13,14)8(11)12/h6-9H,3-5H2,1-2H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 320.31 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87095946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).