trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate

C8H13F3N2O5S2 — CID 87059990

IUPACtrifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate
SMILESCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O5S2/c1-12-4-5-13(7-12)3-2-6-19(14,15)18-20(16,17)8(9,10)11/h4-5H,2-3,6-7H2,1H3
InChIKeyAQIQTPCFXOTOET-UHFFFAOYSA-N
MW338.33 g/mol
LogP0.25
Rot. Bonds6

About trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate

trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate (PubChem CID 87059990) has the molecular formula C8H13F3N2O5S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate
PubChem CID87059990
Molecular FormulaC8H13F3N2O5S2
Molecular Weight338.33 g/mol
Exact Mass338.02
IUPAC Nametrifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate
SMILESCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O5S2/c1-12-4-5-13(7-12)3-2-6-19(14,15)18-20(16,17)8(9,10)11/h4-5H,2-3,6-7H2,1H3
InChIKeyAQIQTPCFXOTOET-UHFFFAOYSA-N
XLogP0.25
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate (CID 87059990) is trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate is CN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate?
The InChIKey is AQIQTPCFXOTOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O5S2/c1-12-4-5-13(7-12)3-2-6-19(14,15)18-20(16,17)8(9,10)11/h4-5H,2-3,6-7H2,1H3.
What are the key properties of trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate?
trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate has a molecular weight of 338.33 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 3-(3-methyl-2H-imidazol-1-yl)propane-1-sulfonate is sourced from PubChem (CID 87059990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).