3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate

C8H10F3N3O5S2 — CID 135372914

IUPAC3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
SMILESC#CCNS(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H10N3O2S.CHF3O3S/c1-3-4-8-13(11,12)10-6-5-9(2)7-10;2-1(3,4)8(5,6)7/h1,5-8H,4H2,2H3;(H,5,6,7)/q+1;/p-1
InChIKeySIDCGXIPAJFHID-UHFFFAOYSA-M
MW349.31 g/mol
LogP-1.32
Rot. Bonds3

About 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate

3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate (PubChem CID 135372914) has the molecular formula C8H10F3N3O5S2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
PubChem CID135372914
Molecular FormulaC8H10F3N3O5S2
Molecular Weight349.31 g/mol
Exact Mass349.00
IUPAC Name3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
SMILESC#CCNS(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H10N3O2S.CHF3O3S/c1-3-4-8-13(11,12)10-6-5-9(2)7-10;2-1(3,4)8(5,6)7/h1,5-8H,4H2,2H3;(H,5,6,7)/q+1;/p-1
InChIKeySIDCGXIPAJFHID-UHFFFAOYSA-M
XLogP-1.32
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 11561326
3-methylimidazol-3-ium-1-sulfonate
CID 4208971
(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 142424321
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
1-(3,3-difluoroazetidin-1-yl)sulfonylimidazole;1-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158454189
1-ethylsulfonyl-3-methylimidazol-3-ium
CID 175458689
tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
CID 126507794
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87942546
4-(2-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonate
CID 139490874
1-methyl-3-propylsulfonylimidazol-1-ium
CID 163523844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
The IUPAC name of 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate (CID 135372914) is 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate.
What is the SMILES notation for 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
The canonical SMILES for 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate is C#CCNS(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
The InChIKey is SIDCGXIPAJFHID-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N3O2S.CHF3O3S/c1-3-4-8-13(11,12)10-6-5-9(2)7-10;2-1(3,4)8(5,6)7/h1,5-8H,4H2,2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate has a molecular weight of 349.31 g/mol, XLogP of -1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate is sourced from PubChem (CID 135372914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).