1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

C7H8F6N2O4S — CID 143274477

IUPAC1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESC[NH+]1C=CN=C1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C4H6N2.C3H2F6O4S/c1-6-3-2-5-4-6;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h2-4H,1H3;1H,(H,10,11,12)
InChIKeyFVRKXTGJDVWHFX-UHFFFAOYSA-N
MW330.21 g/mol
LogP-0.03
Rot. Bonds3

About 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (PubChem CID 143274477) has the molecular formula C7H8F6N2O4S and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.

Molecular Properties

Compound Name1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
PubChem CID143274477
Molecular FormulaC7H8F6N2O4S
Molecular Weight330.21 g/mol
Exact Mass330.01
IUPAC Name1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESC[NH+]1C=CN=C1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C4H6N2.C3H2F6O4S/c1-6-3-2-5-4-6;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h2-4H,1H3;1H,(H,10,11,12)
InChIKeyFVRKXTGJDVWHFX-UHFFFAOYSA-N
XLogP-0.03
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 117599603
CID 117599603
CID 117599651
CID 117599651
CID 143274476
CID 143274476
CID 102418047
CID 102418047
CID 166593522
CID 166593522

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The IUPAC name of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (CID 143274477) is 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.
What is the SMILES notation for 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The canonical SMILES for 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is C[NH+]1C=CN=C1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F.
What is the InChIKey of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The InChIKey is FVRKXTGJDVWHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H2F6O4S/c1-6-3-2-5-4-6;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h2-4H,1H3;1H,(H,10,11,12).
What are the key properties of 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate has a molecular weight of 330.21 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is sourced from PubChem (CID 143274477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).