1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

C14H17F7N6O7S3 — CID 158454189

IUPAC1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CC(F)(F)C2)c1.O=S(=O)(N1CC(F)(F)C1)n1ccnc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H10F2N3O2S.C6H7F2N3O2S.CHF3O3S/c1-10-2-3-11(6-10)15(13,14)12-4-7(8,9)5-12;7-6(8)3-11(4-6)14(12,13)10-2-1-9-5-10;2-1(3,4)8(5,6)7/h2-3,6H,4-5H2,1H3;1-2,5H,3-4H2;(H,5,6,7)/q+1;;/p-1
InChIKeyHEJFCRWACHGGIJ-UHFFFAOYSA-M
MW610.51 g/mol
LogP-0.67
Rot. Bonds4

About 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 158454189) has the molecular formula C14H17F7N6O7S3 and a molecular weight of 610.51 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID158454189
Molecular FormulaC14H17F7N6O7S3
Molecular Weight610.51 g/mol
Exact Mass610.02
IUPAC Name1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESC[n+]1ccn(S(=O)(=O)N2CC(F)(F)C2)c1.O=S(=O)(N1CC(F)(F)C1)n1ccnc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H10F2N3O2S.C6H7F2N3O2S.CHF3O3S/c1-10-2-3-11(6-10)15(13,14)12-4-7(8,9)5-12;7-6(8)3-11(4-6)14(12,13)10-2-1-9-5-10;2-1(3,4)8(5,6)7/h2-3,6H,4-5H2,1H3;1-2,5H,3-4H2;(H,5,6,7)/q+1;;/p-1
InChIKeyHEJFCRWACHGGIJ-UHFFFAOYSA-M
XLogP-0.67
TPSA158.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.51
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 158454189) is 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is C[n+]1ccn(S(=O)(=O)N2CC(F)(F)C2)c1.O=S(=O)(N1CC(F)(F)C1)n1ccnc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is HEJFCRWACHGGIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10F2N3O2S.C6H7F2N3O2S.CHF3O3S/c1-10-2-3-11(6-10)15(13,14)12-4-7(8,9)5-12;7-6(8)3-11(4-6)14(12,13)10-2-1-9-5-10;2-1(3,4)8(5,6)7/h2-3,6H,4-5H2,1H3;1-2,5H,3-4H2;(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 610.51 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 158454189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).