1-fluoropropane-2-sulfinate

C3H6FO2S- — CID 91804674

IUPAC1-fluoropropane-2-sulfinate
SMILESCC(CF)S(=O)[O-]
InChIInChI=1S/C3H7FO2S/c1-3(2-4)7(5)6/h3H,2H2,1H3,(H,5,6)/p-1
InChIKeyCIAAWLRDULQNCA-UHFFFAOYSA-M
MW125.14 g/mol
LogP0.22
Rot. Bonds2

About 1-fluoropropane-2-sulfinate

1-fluoropropane-2-sulfinate (PubChem CID 91804674) has the molecular formula C3H6FO2S- and a molecular weight of 125.14 g/mol. Its IUPAC name is 1-fluoropropane-2-sulfinate.

Molecular Properties

Compound Name1-fluoropropane-2-sulfinate
PubChem CID91804674
Molecular FormulaC3H6FO2S-
Molecular Weight125.14 g/mol
Exact Mass125.01
IUPAC Name1-fluoropropane-2-sulfinate
SMILESCC(CF)S(=O)[O-]
InChIInChI=1S/C3H7FO2S/c1-3(2-4)7(5)6/h3H,2H2,1H3,(H,5,6)/p-1
InChIKeyCIAAWLRDULQNCA-UHFFFAOYSA-M
XLogP0.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.14
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoropropane-2-sulfinate?
The IUPAC name of 1-fluoropropane-2-sulfinate (CID 91804674) is 1-fluoropropane-2-sulfinate.
What is the SMILES notation for 1-fluoropropane-2-sulfinate?
The canonical SMILES for 1-fluoropropane-2-sulfinate is CC(CF)S(=O)[O-].
What is the InChIKey of 1-fluoropropane-2-sulfinate?
The InChIKey is CIAAWLRDULQNCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7FO2S/c1-3(2-4)7(5)6/h3H,2H2,1H3,(H,5,6)/p-1.
What are the key properties of 1-fluoropropane-2-sulfinate?
1-fluoropropane-2-sulfinate has a molecular weight of 125.14 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropane-2-sulfinate is sourced from PubChem (CID 91804674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).