1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H15F9N2O3S — CID 22678978

IUPAC1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4HF9O3S/c1-3-4-5-10-7-6-9(2)8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-8H,3-5H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyFFJGDPFNHAWQRD-UHFFFAOYSA-M
MW438.31 g/mol
LogP3.07
Rot. Bonds6

About 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22678978) has the molecular formula C12H15F9N2O3S and a molecular weight of 438.31 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22678978
Molecular FormulaC12H15F9N2O3S
Molecular Weight438.31 g/mol
Exact Mass438.07
IUPAC Name1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4HF9O3S/c1-3-4-5-10-7-6-9(2)8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-8H,3-5H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyFFJGDPFNHAWQRD-UHFFFAOYSA-M
XLogP3.07
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22678978) is 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is FFJGDPFNHAWQRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C4HF9O3S/c1-3-4-5-10-7-6-9(2)8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-8H,3-5H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 438.31 g/mol, XLogP of 3.07, 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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22678978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).