2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C11H16F6N3O7S2+ — CID 25215514

IUPAC2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOCCOC(=O)Cc1[nH]cc[n+]1C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14N2O3.C2HF6NO4S2/c1-11-4-3-10-8(11)7-9(12)14-6-5-13-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4H,5-7H2,1-2H3;9H/p+1
InChIKeyHVQPUAYZUQOPHB-UHFFFAOYSA-O
MW480.39 g/mol
LogP-0.15
Rot. Bonds7

About 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 25215514) has the molecular formula C11H16F6N3O7S2+ and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID25215514
Molecular FormulaC11H16F6N3O7S2+
Molecular Weight480.39 g/mol
Exact Mass480.03
IUPAC Name2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOCCOC(=O)Cc1[nH]cc[n+]1C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14N2O3.C2HF6NO4S2/c1-11-4-3-10-8(11)7-9(12)14-6-5-13-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4H,5-7H2,1-2H3;9H/p+1
InChIKeyHVQPUAYZUQOPHB-UHFFFAOYSA-O
XLogP-0.15
TPSA135.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 25215514) is 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is COCCOC(=O)Cc1[nH]cc[n+]1C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is HVQPUAYZUQOPHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O3.C2HF6NO4S2/c1-11-4-3-10-8(11)7-9(12)14-6-5-13-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4H,5-7H2,1-2H3;9H/p+1.
What are the key properties of 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 480.39 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 25215514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).