3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate

C7H13FNO2S- — CID 123180285

IUPAC3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate
SMILESO=S([O-])CCCC1CC(F)CN1
InChIInChI=1S/C7H14FNO2S/c8-6-4-7(9-5-6)2-1-3-12(10)11/h6-7,9H,1-5H2,(H,10,11)/p-1
InChIKeyMUSNKKRFPXUMGU-UHFFFAOYSA-M
MW194.25 g/mol
LogP0.35
Rot. Bonds4

About 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate

3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate (PubChem CID 123180285) has the molecular formula C7H13FNO2S- and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate.

Molecular Properties

Compound Name3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate
PubChem CID123180285
Molecular FormulaC7H13FNO2S-
Molecular Weight194.25 g/mol
Exact Mass194.07
IUPAC Name3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate
SMILESO=S([O-])CCCC1CC(F)CN1
InChIInChI=1S/C7H14FNO2S/c8-6-4-7(9-5-6)2-1-3-12(10)11/h6-7,9H,1-5H2,(H,10,11)/p-1
InChIKeyMUSNKKRFPXUMGU-UHFFFAOYSA-M
XLogP0.35
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
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 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate?
The IUPAC name of 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate (CID 123180285) is 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate.
What is the SMILES notation for 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate?
The canonical SMILES for 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate is O=S([O-])CCCC1CC(F)CN1.
What is the InChIKey of 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate?
The InChIKey is MUSNKKRFPXUMGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14FNO2S/c8-6-4-7(9-5-6)2-1-3-12(10)11/h6-7,9H,1-5H2,(H,10,11)/p-1.
What are the key properties of 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate?
3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate has a molecular weight of 194.25 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoropyrrolidin-2-yl)propane-1-sulfinate is sourced from PubChem (CID 123180285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).