2-(3-fluoropyrrolidin-1-yl)ethanesulfinate

C6H11FNO2S- — CID 68950867

IUPAC2-(3-fluoropyrrolidin-1-yl)ethanesulfinate
SMILESO=S([O-])CCN1CCC(F)C1
InChIInChI=1S/C6H12FNO2S/c7-6-1-2-8(5-6)3-4-11(9)10/h6H,1-5H2,(H,9,10)/p-1
InChIKeyUCMAVBQQJPTJRW-UHFFFAOYSA-M
MW180.22 g/mol
LogP-0.09
Rot. Bonds3

About 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate

2-(3-fluoropyrrolidin-1-yl)ethanesulfinate (PubChem CID 68950867) has the molecular formula C6H11FNO2S- and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)ethanesulfinate
PubChem CID68950867
Molecular FormulaC6H11FNO2S-
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-(3-fluoropyrrolidin-1-yl)ethanesulfinate
SMILESO=S([O-])CCN1CCC(F)C1
InChIInChI=1S/C6H12FNO2S/c7-6-1-2-8(5-6)3-4-11(9)10/h6H,1-5H2,(H,9,10)/p-1
InChIKeyUCMAVBQQJPTJRW-UHFFFAOYSA-M
XLogP-0.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.09
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 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate (CID 68950867) is 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate is O=S([O-])CCN1CCC(F)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate?
The InChIKey is UCMAVBQQJPTJRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12FNO2S/c7-6-1-2-8(5-6)3-4-11(9)10/h6H,1-5H2,(H,9,10)/p-1.
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate?
2-(3-fluoropyrrolidin-1-yl)ethanesulfinate has a molecular weight of 180.22 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)ethanesulfinate is sourced from PubChem (CID 68950867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).