1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate

C10H17F3N2O3S — CID 90373260

IUPAC1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)CF
InChIInChI=1S/C8H15N2.C2H3F3O3S/c1-3-4-5-10-7-6-9(2)8-10;3-1-2(4,5)9(6,7)8/h6-8H,3-5H2,1-2H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyCZYIACQMKCLWFZ-UHFFFAOYSA-M
MW302.32 g/mol
LogP1.21
Rot. Bonds5

About 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate

1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate (PubChem CID 90373260) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate
PubChem CID90373260
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)CF
InChIInChI=1S/C8H15N2.C2H3F3O3S/c1-3-4-5-10-7-6-9(2)8-10;3-1-2(4,5)9(6,7)8/h6-8H,3-5H2,1-2H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyCZYIACQMKCLWFZ-UHFFFAOYSA-M
XLogP1.21
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate (CID 90373260) is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)CF.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate?
The InChIKey is CZYIACQMKCLWFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2H3F3O3S/c1-3-4-5-10-7-6-9(2)8-10;3-1-2(4,5)9(6,7)8/h6-8H,3-5H2,1-2H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate?
1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate has a molecular weight of 302.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate is sourced from PubChem (CID 90373260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).