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

C9H15F3N2O5S2 — CID 87060004

IUPACtrifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate
SMILESCCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O5S2/c1-2-13-5-6-14(8-13)4-3-7-20(15,16)19-21(17,18)9(10,11)12/h5-6H,2-4,7-8H2,1H3
InChIKeyBNHCJCXMCVDYHC-UHFFFAOYSA-N
MW352.36 g/mol
LogP0.64
Rot. Bonds7

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

trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate (PubChem CID 87060004) has the molecular formula C9H15F3N2O5S2 and a molecular weight of 352.36 g/mol. Its IUPAC name is trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate
PubChem CID87060004
Molecular FormulaC9H15F3N2O5S2
Molecular Weight352.36 g/mol
Exact Mass352.04
IUPAC Nametrifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate
SMILESCCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O5S2/c1-2-13-5-6-14(8-13)4-3-7-20(15,16)19-21(17,18)9(10,11)12/h5-6H,2-4,7-8H2,1H3
InChIKeyBNHCJCXMCVDYHC-UHFFFAOYSA-N
XLogP0.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 50.64
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-ethyl-2H-imidazol-1-yl)propane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate (CID 87060004) is trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate is CCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate?
The InChIKey is BNHCJCXMCVDYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5S2/c1-2-13-5-6-14(8-13)4-3-7-20(15,16)19-21(17,18)9(10,11)12/h5-6H,2-4,7-8H2,1H3.
What are the key properties of trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate?
trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate has a molecular weight of 352.36 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate is sourced from PubChem (CID 87060004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).