4-(trifluoromethyl)piperidine-1-sulfinate

C6H9F3NO2S- — CID 122647034

IUPAC4-(trifluoromethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)5-1-3-10(4-2-5)13(11)12/h5H,1-4H2,(H,11,12)/p-1
InChIKeyMGWWBSDNLJEVBW-UHFFFAOYSA-M
MW216.20 g/mol
LogP1.05
Rot. Bonds1

About 4-(trifluoromethyl)piperidine-1-sulfinate

4-(trifluoromethyl)piperidine-1-sulfinate (PubChem CID 122647034) has the molecular formula C6H9F3NO2S- and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-(trifluoromethyl)piperidine-1-sulfinate.

Molecular Properties

Compound Name4-(trifluoromethyl)piperidine-1-sulfinate
PubChem CID122647034
Molecular FormulaC6H9F3NO2S-
Molecular Weight216.20 g/mol
Exact Mass216.03
IUPAC Name4-(trifluoromethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)5-1-3-10(4-2-5)13(11)12/h5H,1-4H2,(H,11,12)/p-1
InChIKeyMGWWBSDNLJEVBW-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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Related Compounds

4-(Trifluoromethyl)piperidine-1-sulfonyl chloride
CID 65535206
4-(Trifluoromethyl)piperidine-1-sulfonamide
CID 58349803
4-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 59862807
1-Methylsulfonyl-4-(trifluoromethyl)piperidine
CID 65545889
4-Ethyl-1-(trifluoromethylsulfonyl)piperidine
CID 68261275
3-(Trifluoromethyl)piperidine-1-sulfinate
CID 71259892
4,4-Difluoropiperidine-1-sulfinate
CID 89881608
4-Methyl-1-(trifluoromethylsulfinyl)piperidine
CID 126655918
N,N-dimethyl-4-(trifluoromethyl)piperidine-1-sulfonamide
CID 127364964
N-methyl-4-(trifluoromethyl)piperidine-1-sulfonamide
CID 128360905
3-Fluoro-4-methylpiperidine-1-sulfonamide
CID 129075058
3,3-Difluoro-4-methyl-1-methylsulfonylpiperidine
CID 130668617

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)piperidine-1-sulfinate?
The IUPAC name of 4-(trifluoromethyl)piperidine-1-sulfinate (CID 122647034) is 4-(trifluoromethyl)piperidine-1-sulfinate.
What is the SMILES notation for 4-(trifluoromethyl)piperidine-1-sulfinate?
The canonical SMILES for 4-(trifluoromethyl)piperidine-1-sulfinate is O=S([O-])N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethyl)piperidine-1-sulfinate?
The InChIKey is MGWWBSDNLJEVBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10F3NO2S/c7-6(8,9)5-1-3-10(4-2-5)13(11)12/h5H,1-4H2,(H,11,12)/p-1.
What are the key properties of 4-(trifluoromethyl)piperidine-1-sulfinate?
4-(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 4-(trifluoromethyl)piperidine-1-sulfinate is sourced from PubChem (CID 122647034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).