2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

C8H13F3N3O2S+ — CID 58864684

IUPAC2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESC[n+]1ccn(CCS(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C8H13F3N3O2S/c1-13-2-3-14(7-13)4-5-17(15,16)12-6-8(9,10)11/h2-3,7,12H,4-6H2,1H3/q+1
InChIKeyBUSNZCGAUIUGGY-UHFFFAOYSA-N
MW272.27 g/mol
LogP-0.21
Rot. Bonds5

About 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 58864684) has the molecular formula C8H13F3N3O2S+ and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID58864684
Molecular FormulaC8H13F3N3O2S+
Molecular Weight272.27 g/mol
Exact Mass272.07
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESC[n+]1ccn(CCS(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C8H13F3N3O2S/c1-13-2-3-14(7-13)4-5-17(15,16)12-6-8(9,10)11/h2-3,7,12H,4-6H2,1H3/q+1
InChIKeyBUSNZCGAUIUGGY-UHFFFAOYSA-N
XLogP-0.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 21932259
1-Ethyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 71310875
1,3-Dimethylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 11349411

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 58864684) is 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is C[n+]1ccn(CCS(=O)(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is BUSNZCGAUIUGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N3O2S/c1-13-2-3-14(7-13)4-5-17(15,16)12-6-8(9,10)11/h2-3,7,12H,4-6H2,1H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 272.27 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 58864684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).