2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium

C10H12F6N2O6S2 — CID 118448885

IUPAC2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.O=C([O-])C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11N2.C4H2F6O6S2/c1-3-8-5-4-7(2)6-8;5-3(6,7)17(13,14)2(1(11)12)18(15,16)4(8,9)10/h4-6H,3H2,1-2H3;2H,(H,11,12)/q+1;/p-1
InChIKeyKTGXFJNMOLQZED-UHFFFAOYSA-M
MW434.34 g/mol
LogP-0.74
Rot. Bonds4

About 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium

2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 118448885) has the molecular formula C10H12F6N2O6S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium
PubChem CID118448885
Molecular FormulaC10H12F6N2O6S2
Molecular Weight434.34 g/mol
Exact Mass434.00
IUPAC Name2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.O=C([O-])C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11N2.C4H2F6O6S2/c1-3-8-5-4-7(2)6-8;5-3(6,7)17(13,14)2(1(11)12)18(15,16)4(8,9)10/h4-6H,3H2,1-2H3;2H,(H,11,12)/q+1;/p-1
InChIKeyKTGXFJNMOLQZED-UHFFFAOYSA-M
XLogP-0.74
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium (CID 118448885) is 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.O=C([O-])C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is KTGXFJNMOLQZED-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C4H2F6O6S2/c1-3-8-5-4-7(2)6-8;5-3(6,7)17(13,14)2(1(11)12)18(15,16)4(8,9)10/h4-6H,3H2,1-2H3;2H,(H,11,12)/q+1;/p-1.
What are the key properties of 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium?
2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 434.34 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 118448885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).