trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate

C9H16F3NO5S2 — CID 87060022

IUPACtrifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate
SMILESCN1CCC(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO5S2/c1-13-5-4-8(7-13)3-2-6-19(14,15)18-20(16,17)9(10,11)12/h8H,2-7H2,1H3
InChIKeyGJXHFYAUPQBVAT-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.91
Rot. Bonds6

About trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate

trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate (PubChem CID 87060022) has the molecular formula C9H16F3NO5S2 and a molecular weight of 339.36 g/mol. Its IUPAC name is trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate
PubChem CID87060022
Molecular FormulaC9H16F3NO5S2
Molecular Weight339.36 g/mol
Exact Mass339.04
IUPAC Nametrifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate
SMILESCN1CCC(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO5S2/c1-13-5-4-8(7-13)3-2-6-19(14,15)18-20(16,17)9(10,11)12/h8H,2-7H2,1H3
InChIKeyGJXHFYAUPQBVAT-UHFFFAOYSA-N
XLogP0.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methylpyrrolidin-3-yl)propane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate (CID 87060022) is trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate is CN1CCC(CCCS(=O)(=O)OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate?
The InChIKey is GJXHFYAUPQBVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S2/c1-13-5-4-8(7-13)3-2-6-19(14,15)18-20(16,17)9(10,11)12/h8H,2-7H2,1H3.
What are the key properties of trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate?
trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate has a molecular weight of 339.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate is sourced from PubChem (CID 87060022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).