1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate

C15H27F3N2O4S2 — CID 175495041

IUPAC1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate
SMILESCCCC[n+]1ccn(S(C)(=O)=O)c1C(CC)CCC.O=S([O-])C(F)(F)F
InChIInChI=1S/C14H27N2O2S.CHF3O2S/c1-5-8-10-15-11-12-16(19(4,17)18)14(15)13(7-3)9-6-2;2-1(3,4)7(5)6/h11-13H,5-10H2,1-4H3;(H,5,6)/q+1;/p-1
InChIKeyRPBQHXAKTMBOKF-UHFFFAOYSA-M
MW420.52 g/mol
LogP3.06
Rot. Bonds8

About 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate

1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate (PubChem CID 175495041) has the molecular formula C15H27F3N2O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate.

Molecular Properties

Compound Name1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate
PubChem CID175495041
Molecular FormulaC15H27F3N2O4S2
Molecular Weight420.52 g/mol
Exact Mass420.14
IUPAC Name1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate
SMILESCCCC[n+]1ccn(S(C)(=O)=O)c1C(CC)CCC.O=S([O-])C(F)(F)F
InChIInChI=1S/C14H27N2O2S.CHF3O2S/c1-5-8-10-15-11-12-16(19(4,17)18)14(15)13(7-3)9-6-2;2-1(3,4)7(5)6/h11-13H,5-10H2,1-4H3;(H,5,6)/q+1;/p-1
InChIKeyRPBQHXAKTMBOKF-UHFFFAOYSA-M
XLogP3.06
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-Methyl-3-octadecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 46191760
1-Dodecyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 53316407
1-Hexadecyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 60196375

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate?
The IUPAC name of 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate (CID 175495041) is 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate.
What is the SMILES notation for 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate?
The canonical SMILES for 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate is CCCC[n+]1ccn(S(C)(=O)=O)c1C(CC)CCC.O=S([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate?
The InChIKey is RPBQHXAKTMBOKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27N2O2S.CHF3O2S/c1-5-8-10-15-11-12-16(19(4,17)18)14(15)13(7-3)9-6-2;2-1(3,4)7(5)6/h11-13H,5-10H2,1-4H3;(H,5,6)/q+1;/p-1.
What are the key properties of 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate?
1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate has a molecular weight of 420.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-hexan-3-yl-3-methylsulfonylimidazol-1-ium;trifluoromethanesulfinate is sourced from PubChem (CID 175495041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).