2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H12F6N3O5S2+ — CID 87942546

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESC[n+]1ccn(CCO)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H11N2O.C2HF6NO4S2/c1-7-2-3-8(6-7)4-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,6,9H,4-5H2,1H3;9H/q+1;
InChIKeyFLGJRAYXXIWTPJ-UHFFFAOYSA-N
MW408.32 g/mol
LogP-0.42
Rot. Bonds4

About 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87942546) has the molecular formula C8H12F6N3O5S2+ and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87942546
Molecular FormulaC8H12F6N3O5S2+
Molecular Weight408.32 g/mol
Exact Mass408.01
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESC[n+]1ccn(CCO)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H11N2O.C2HF6NO4S2/c1-7-2-3-8(6-7)4-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,6,9H,4-5H2,1H3;9H/q+1;
InChIKeyFLGJRAYXXIWTPJ-UHFFFAOYSA-N
XLogP-0.42
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87942546) is 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is C[n+]1ccn(CCO)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is FLGJRAYXXIWTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O.C2HF6NO4S2/c1-7-2-3-8(6-7)4-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,6,9H,4-5H2,1H3;9H/q+1;.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 408.32 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87942546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).