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

C11H19F3N2O5S2 — CID 87059931

IUPACtrifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate
SMILESCCCCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O5S2/c1-2-3-5-15-7-8-16(10-15)6-4-9-22(17,18)21-23(19,20)11(12,13)14/h7-8H,2-6,9-10H2,1H3
InChIKeyAZYVGBLDVFYHJR-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.42
Rot. Bonds9

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

trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate (PubChem CID 87059931) has the molecular formula C11H19F3N2O5S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate
PubChem CID87059931
Molecular FormulaC11H19F3N2O5S2
Molecular Weight380.41 g/mol
Exact Mass380.07
IUPAC Nametrifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate
SMILESCCCCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O5S2/c1-2-3-5-15-7-8-16(10-15)6-4-9-22(17,18)21-23(19,20)11(12,13)14/h7-8H,2-6,9-10H2,1H3
InChIKeyAZYVGBLDVFYHJR-UHFFFAOYSA-N
XLogP1.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.42
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-butyl-2H-imidazol-1-yl)propane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate (CID 87059931) is trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate is CCCCN1C=CN(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate?
The InChIKey is AZYVGBLDVFYHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O5S2/c1-2-3-5-15-7-8-16(10-15)6-4-9-22(17,18)21-23(19,20)11(12,13)14/h7-8H,2-6,9-10H2,1H3.
What are the key properties of trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate?
trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate has a molecular weight of 380.41 g/mol, XLogP of 1.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 3-(3-butyl-2H-imidazol-1-yl)propane-1-sulfonate is sourced from PubChem (CID 87059931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).