trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate

C10H17F3N2O5S2 — CID 87059987

IUPACtrifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate
SMILESCCN1C=CN(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O5S2/c1-2-14-6-7-15(9-14)5-3-4-8-21(16,17)20-22(18,19)10(11,12)13/h6-7H,2-5,8-9H2,1H3
InChIKeyUUYOZXFSNKVPBE-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.03
Rot. Bonds8

About trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate

trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate (PubChem CID 87059987) has the molecular formula C10H17F3N2O5S2 and a molecular weight of 366.38 g/mol. Its IUPAC name is trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate
PubChem CID87059987
Molecular FormulaC10H17F3N2O5S2
Molecular Weight366.38 g/mol
Exact Mass366.05
IUPAC Nametrifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate
SMILESCCN1C=CN(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O5S2/c1-2-14-6-7-15(9-14)5-3-4-8-21(16,17)20-22(18,19)10(11,12)13/h6-7H,2-5,8-9H2,1H3
InChIKeyUUYOZXFSNKVPBE-UHFFFAOYSA-N
XLogP1.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate (CID 87059987) is trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate is CCN1C=CN(CCCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate?
The InChIKey is UUYOZXFSNKVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O5S2/c1-2-14-6-7-15(9-14)5-3-4-8-21(16,17)20-22(18,19)10(11,12)13/h6-7H,2-5,8-9H2,1H3.
What are the key properties of trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate?
trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate has a molecular weight of 366.38 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 4-(3-ethyl-2H-imidazol-1-yl)butane-1-sulfonate is sourced from PubChem (CID 87059987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).