1-(3-fluoropyrrolidin-1-yl)ethanesulfinate

C6H11FNO2S- — CID 69071514

IUPAC1-(3-fluoropyrrolidin-1-yl)ethanesulfinate
SMILESCC(N1CCC(F)C1)S(=O)[O-]
InChIInChI=1S/C6H12FNO2S/c1-5(11(9)10)8-3-2-6(7)4-8/h5-6H,2-4H2,1H3,(H,9,10)/p-1
InChIKeyXFXFYOOQHUQQBG-UHFFFAOYSA-M
MW180.22 g/mol
LogP0.26
Rot. Bonds2

About 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate

1-(3-fluoropyrrolidin-1-yl)ethanesulfinate (PubChem CID 69071514) has the molecular formula C6H11FNO2S- and a molecular weight of 180.22 g/mol. Its IUPAC name is 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate.

Molecular Properties

Compound Name1-(3-fluoropyrrolidin-1-yl)ethanesulfinate
PubChem CID69071514
Molecular FormulaC6H11FNO2S-
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name1-(3-fluoropyrrolidin-1-yl)ethanesulfinate
SMILESCC(N1CCC(F)C1)S(=O)[O-]
InChIInChI=1S/C6H12FNO2S/c1-5(11(9)10)8-3-2-6(7)4-8/h5-6H,2-4H2,1H3,(H,9,10)/p-1
InChIKeyXFXFYOOQHUQQBG-UHFFFAOYSA-M
XLogP0.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.26
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-fluoropyrrolidin-1-yl)ethanesulfinate?
The IUPAC name of 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate (CID 69071514) is 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate.
What is the SMILES notation for 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate?
The canonical SMILES for 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate is CC(N1CCC(F)C1)S(=O)[O-].
What is the InChIKey of 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate?
The InChIKey is XFXFYOOQHUQQBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12FNO2S/c1-5(11(9)10)8-3-2-6(7)4-8/h5-6H,2-4H2,1H3,(H,9,10)/p-1.
What are the key properties of 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate?
1-(3-fluoropyrrolidin-1-yl)ethanesulfinate has a molecular weight of 180.22 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropyrrolidin-1-yl)ethanesulfinate is sourced from PubChem (CID 69071514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).