2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid

C11H15F6N2O4S+ — CID 91297712

IUPAC2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
SMILESCCCCn1cc[n+](C)c1C(F)(OC(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F6N2O4S/c1-3-4-5-19-7-6-18(2)8(19)9(12,23-11(15,16)17)10(13,14)24(20,21)22/h6-7H,3-5H2,1-2H3/p+1
InChIKeyJUSWZSCBOSPNMK-UHFFFAOYSA-O
MW385.31 g/mol
LogP2.25
Rot. Bonds7

About 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid

2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid (PubChem CID 91297712) has the molecular formula C11H15F6N2O4S+ and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
PubChem CID91297712
Molecular FormulaC11H15F6N2O4S+
Molecular Weight385.31 g/mol
Exact Mass385.07
IUPAC Name2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
SMILESCCCCn1cc[n+](C)c1C(F)(OC(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H14F6N2O4S/c1-3-4-5-19-7-6-18(2)8(19)9(12,23-11(15,16)17)10(13,14)24(20,21)22/h6-7H,3-5H2,1-2H3/p+1
InChIKeyJUSWZSCBOSPNMK-UHFFFAOYSA-O
XLogP2.25
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
The IUPAC name of 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid (CID 91297712) is 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
The canonical SMILES for 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid is CCCCn1cc[n+](C)c1C(F)(OC(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
The InChIKey is JUSWZSCBOSPNMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14F6N2O4S/c1-3-4-5-19-7-6-18(2)8(19)9(12,23-11(15,16)17)10(13,14)24(20,21)22/h6-7H,3-5H2,1-2H3/p+1.
What are the key properties of 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid?
2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid has a molecular weight of 385.31 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid is sourced from PubChem (CID 91297712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).