4-fluorobutane-1-sulfinate

C4H8FO2S- — CID 23206831

IUPAC4-fluorobutane-1-sulfinate
SMILESO=S([O-])CCCCF
InChIInChI=1S/C4H9FO2S/c5-3-1-2-4-8(6)7/h1-4H2,(H,6,7)/p-1
InChIKeyCOTRVUBPHPZCGN-UHFFFAOYSA-M
MW139.17 g/mol
LogP0.62
Rot. Bonds4

About 4-fluorobutane-1-sulfinate

4-fluorobutane-1-sulfinate (PubChem CID 23206831) has the molecular formula C4H8FO2S- and a molecular weight of 139.17 g/mol. Its IUPAC name is 4-fluorobutane-1-sulfinate.

Molecular Properties

Compound Name4-fluorobutane-1-sulfinate
PubChem CID23206831
Molecular FormulaC4H8FO2S-
Molecular Weight139.17 g/mol
Exact Mass139.02
IUPAC Name4-fluorobutane-1-sulfinate
SMILESO=S([O-])CCCCF
InChIInChI=1S/C4H9FO2S/c5-3-1-2-4-8(6)7/h1-4H2,(H,6,7)/p-1
InChIKeyCOTRVUBPHPZCGN-UHFFFAOYSA-M
XLogP0.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobutane-1-sulfinate?
The IUPAC name of 4-fluorobutane-1-sulfinate (CID 23206831) is 4-fluorobutane-1-sulfinate.
What is the SMILES notation for 4-fluorobutane-1-sulfinate?
The canonical SMILES for 4-fluorobutane-1-sulfinate is O=S([O-])CCCCF.
What is the InChIKey of 4-fluorobutane-1-sulfinate?
The InChIKey is COTRVUBPHPZCGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9FO2S/c5-3-1-2-4-8(6)7/h1-4H2,(H,6,7)/p-1.
What are the key properties of 4-fluorobutane-1-sulfinate?
4-fluorobutane-1-sulfinate has a molecular weight of 139.17 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobutane-1-sulfinate is sourced from PubChem (CID 23206831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).