ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate

C7H8F4N2O3S — CID 174983529

IUPACethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)n1ccnc1
InChIInChI=1S/C7H8F4N2O3S/c1-2-16-17(14,15)7(10,11)6(8,9)13-4-3-12-5-13/h3-5H,2H2,1H3
InChIKeyHAPSQYHMKJWYAG-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.39
Rot. Bonds5

About ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate

ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate (PubChem CID 174983529) has the molecular formula C7H8F4N2O3S and a molecular weight of 276.21 g/mol. Its IUPAC name is ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate.

Molecular Properties

Compound Nameethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate
PubChem CID174983529
Molecular FormulaC7H8F4N2O3S
Molecular Weight276.21 g/mol
Exact Mass276.02
IUPAC Nameethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)n1ccnc1
InChIInChI=1S/C7H8F4N2O3S/c1-2-16-17(14,15)7(10,11)6(8,9)13-4-3-12-5-13/h3-5H,2H2,1H3
InChIKeyHAPSQYHMKJWYAG-UHFFFAOYSA-N
XLogP1.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate?
The IUPAC name of ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate (CID 174983529) is ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate.
What is the SMILES notation for ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate?
The canonical SMILES for ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate is CCOS(=O)(=O)C(F)(F)C(F)(F)n1ccnc1.
What is the InChIKey of ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate?
The InChIKey is HAPSQYHMKJWYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4N2O3S/c1-2-16-17(14,15)7(10,11)6(8,9)13-4-3-12-5-13/h3-5H,2H2,1H3.
What are the key properties of ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate?
ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate has a molecular weight of 276.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate is sourced from PubChem (CID 174983529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).