1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C11H16F6N2O3S — CID 87284996

IUPAC1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C3H2F6O3S/c1-3-4-5-10-7-6-9(2)8-10;4-1(5)2(6,7)3(8,9)13(10,11)12/h6-8H,3-5H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeyOQLCESGTDQWSDA-UHFFFAOYSA-M
MW370.32 g/mol
LogP2.14
Rot. Bonds6

About 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate

1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 87284996) has the molecular formula C11H16F6N2O3S and a molecular weight of 370.32 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID87284996
Molecular FormulaC11H16F6N2O3S
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C3H2F6O3S/c1-3-4-5-10-7-6-9(2)8-10;4-1(5)2(6,7)3(8,9)13(10,11)12/h6-8H,3-5H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeyOQLCESGTDQWSDA-UHFFFAOYSA-M
XLogP2.14
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261
1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate
CID 142680828
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
CID 22061689
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
CID 143449761
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
bis(1,1,2,2,2-pentafluoroethyl)phosphinate;1-butyl-3-methylimidazol-3-ium
CID 18451606
1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide
CID 172762379
1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 166681147

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 87284996) is 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is OQLCESGTDQWSDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C3H2F6O3S/c1-3-4-5-10-7-6-9(2)8-10;4-1(5)2(6,7)3(8,9)13(10,11)12/h6-8H,3-5H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 370.32 g/mol, XLogP of 2.14, 6 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;1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 87284996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).