1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate

C8H13F3NO2S- — CID 123767622

IUPAC1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate
SMILESO=S([O-])C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-6-12-4-1-7(2-5-12)15(13)14/h7H,1-6H2,(H,13,14)/p-1
InChIKeyWHJADSRQDPWJMP-UHFFFAOYSA-M
MW244.26 g/mol
LogP1.28
Rot. Bonds3

About 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate

1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate (PubChem CID 123767622) has the molecular formula C8H13F3NO2S- and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate
PubChem CID123767622
Molecular FormulaC8H13F3NO2S-
Molecular Weight244.26 g/mol
Exact Mass244.06
IUPAC Name1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate
SMILESO=S([O-])C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-6-12-4-1-7(2-5-12)15(13)14/h7H,1-6H2,(H,13,14)/p-1
InChIKeyWHJADSRQDPWJMP-UHFFFAOYSA-M
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate?
The IUPAC name of 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate (CID 123767622) is 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate is O=S([O-])C1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate?
The InChIKey is WHJADSRQDPWJMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)3-6-12-4-1-7(2-5-12)15(13)14/h7H,1-6H2,(H,13,14)/p-1.
What are the key properties of 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate?
1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate has a molecular weight of 244.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)piperidine-4-sulfinate is sourced from PubChem (CID 123767622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).