trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate

C9H16F3NO5S2 — CID 87601202

IUPACtrifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate
SMILESO=S(=O)(CCCCN1CCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO5S2/c10-9(11,12)20(16,17)18-19(14,15)8-4-3-7-13-5-1-2-6-13/h1-8H2
InChIKeyQLRRNNHIJCROPG-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.06
Rot. Bonds7

About trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate

trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate (PubChem CID 87601202) has the molecular formula C9H16F3NO5S2 and a molecular weight of 339.36 g/mol. Its IUPAC name is trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate
PubChem CID87601202
Molecular FormulaC9H16F3NO5S2
Molecular Weight339.36 g/mol
Exact Mass339.04
IUPAC Nametrifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate
SMILESO=S(=O)(CCCCN1CCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO5S2/c10-9(11,12)20(16,17)18-19(14,15)8-4-3-7-13-5-1-2-6-13/h1-8H2
InChIKeyQLRRNNHIJCROPG-UHFFFAOYSA-N
XLogP1.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylbutane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate (CID 87601202) is trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate is O=S(=O)(CCCCN1CCCC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate?
The InChIKey is QLRRNNHIJCROPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S2/c10-9(11,12)20(16,17)18-19(14,15)8-4-3-7-13-5-1-2-6-13/h1-8H2.
What are the key properties of trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate?
trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate has a molecular weight of 339.36 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 4-pyrrolidin-1-ylbutane-1-sulfonate is sourced from PubChem (CID 87601202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).