3-fluorobutane-1-sulfinate

C4H8FO2S- — CID 57073270

IUPAC3-fluorobutane-1-sulfinate
SMILESCC(F)CCS(=O)[O-]
InChIInChI=1S/C4H9FO2S/c1-4(5)2-3-8(6)7/h4H,2-3H2,1H3,(H,6,7)/p-1
InChIKeyUSXCCKZWONTHHS-UHFFFAOYSA-M
MW139.17 g/mol
LogP0.61
Rot. Bonds3

About 3-fluorobutane-1-sulfinate

3-fluorobutane-1-sulfinate (PubChem CID 57073270) has the molecular formula C4H8FO2S- and a molecular weight of 139.17 g/mol. Its IUPAC name is 3-fluorobutane-1-sulfinate.

Molecular Properties

Compound Name3-fluorobutane-1-sulfinate
PubChem CID57073270
Molecular FormulaC4H8FO2S-
Molecular Weight139.17 g/mol
Exact Mass139.02
IUPAC Name3-fluorobutane-1-sulfinate
SMILESCC(F)CCS(=O)[O-]
InChIInChI=1S/C4H9FO2S/c1-4(5)2-3-8(6)7/h4H,2-3H2,1H3,(H,6,7)/p-1
InChIKeyUSXCCKZWONTHHS-UHFFFAOYSA-M
XLogP0.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 50.61
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 3-fluorobutane-1-sulfinate?
The IUPAC name of 3-fluorobutane-1-sulfinate (CID 57073270) is 3-fluorobutane-1-sulfinate.
What is the SMILES notation for 3-fluorobutane-1-sulfinate?
The canonical SMILES for 3-fluorobutane-1-sulfinate is CC(F)CCS(=O)[O-].
What is the InChIKey of 3-fluorobutane-1-sulfinate?
The InChIKey is USXCCKZWONTHHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9FO2S/c1-4(5)2-3-8(6)7/h4H,2-3H2,1H3,(H,6,7)/p-1.
What are the key properties of 3-fluorobutane-1-sulfinate?
3-fluorobutane-1-sulfinate has a molecular weight of 139.17 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobutane-1-sulfinate is sourced from PubChem (CID 57073270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).