3-(trifluoromethyl)piperidine-1-sulfinate

C6H9F3NO2S- — CID 71259892

IUPAC3-(trifluoromethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)5-2-1-3-10(4-5)13(11)12/h5H,1-4H2,(H,11,12)/p-1
InChIKeyZCHKDVQAIBIAQP-UHFFFAOYSA-M
MW216.20 g/mol
LogP1.05
Rot. Bonds1

About 3-(trifluoromethyl)piperidine-1-sulfinate

3-(trifluoromethyl)piperidine-1-sulfinate (PubChem CID 71259892) has the molecular formula C6H9F3NO2S- and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)piperidine-1-sulfinate.

Molecular Properties

Compound Name3-(trifluoromethyl)piperidine-1-sulfinate
PubChem CID71259892
Molecular FormulaC6H9F3NO2S-
Molecular Weight216.20 g/mol
Exact Mass216.03
IUPAC Name3-(trifluoromethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)5-2-1-3-10(4-5)13(11)12/h5H,1-4H2,(H,11,12)/p-1
InChIKeyZCHKDVQAIBIAQP-UHFFFAOYSA-M
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)piperidine-1-sulfinate?
The IUPAC name of 3-(trifluoromethyl)piperidine-1-sulfinate (CID 71259892) is 3-(trifluoromethyl)piperidine-1-sulfinate.
What is the SMILES notation for 3-(trifluoromethyl)piperidine-1-sulfinate?
The canonical SMILES for 3-(trifluoromethyl)piperidine-1-sulfinate is O=S([O-])N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-(trifluoromethyl)piperidine-1-sulfinate?
The InChIKey is ZCHKDVQAIBIAQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10F3NO2S/c7-6(8,9)5-2-1-3-10(4-5)13(11)12/h5H,1-4H2,(H,11,12)/p-1.
What are the key properties of 3-(trifluoromethyl)piperidine-1-sulfinate?
3-(trifluoromethyl)piperidine-1-sulfinate has a molecular weight of 216.20 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)piperidine-1-sulfinate is sourced from PubChem (CID 71259892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).