2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

C11H16F6N2O4S — CID 87122104

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C8H14N2.C3H2F6O4S/c1-3-4-5-8-9-6-7-10(8)2;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h6-7H,3-5H2,1-2H3;1H,(H,10,11,12)
InChIKeyGMPPMOKWIJUWDD-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.14
Rot. Bonds6

About 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (PubChem CID 87122104) has the molecular formula C11H16F6N2O4S and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
PubChem CID87122104
Molecular FormulaC11H16F6N2O4S
Molecular Weight386.31 g/mol
Exact Mass386.07
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C8H14N2.C3H2F6O4S/c1-3-4-5-8-9-6-7-10(8)2;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h6-7H,3-5H2,1-2H3;1H,(H,10,11,12)
InChIKeyGMPPMOKWIJUWDD-UHFFFAOYSA-N
XLogP2.14
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.14
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-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (CID 87122104) is 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is CCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The InChIKey is GMPPMOKWIJUWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C3H2F6O4S/c1-3-4-5-8-9-6-7-10(8)2;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h6-7H,3-5H2,1-2H3;1H,(H,10,11,12).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate has a molecular weight of 386.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is sourced from PubChem (CID 87122104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).