4-fluorobutane-1-sulfonate

C4H8FO3S- — CID 3029313

IUPAC4-fluorobutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCF
InChIInChI=1S/C4H9FO3S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H,6,7,8)/p-1
InChIKeyVIBZIWVWQZCICF-UHFFFAOYSA-M
MW155.17 g/mol
LogP0.28
Rot. Bonds4

About 4-fluorobutane-1-sulfonate

4-fluorobutane-1-sulfonate (PubChem CID 3029313) has the molecular formula C4H8FO3S- and a molecular weight of 155.17 g/mol. Its IUPAC name is 4-fluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-fluorobutane-1-sulfonate
PubChem CID3029313
Molecular FormulaC4H8FO3S-
Molecular Weight155.17 g/mol
Exact Mass155.02
IUPAC Name4-fluorobutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCF
InChIInChI=1S/C4H9FO3S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H,6,7,8)/p-1
InChIKeyVIBZIWVWQZCICF-UHFFFAOYSA-M
XLogP0.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobutane-1-sulfonate?
The IUPAC name of 4-fluorobutane-1-sulfonate (CID 3029313) is 4-fluorobutane-1-sulfonate.
What is the SMILES notation for 4-fluorobutane-1-sulfonate?
The canonical SMILES for 4-fluorobutane-1-sulfonate is O=S(=O)([O-])CCCCF.
What is the InChIKey of 4-fluorobutane-1-sulfonate?
The InChIKey is VIBZIWVWQZCICF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9FO3S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H,6,7,8)/p-1.
What are the key properties of 4-fluorobutane-1-sulfonate?
4-fluorobutane-1-sulfonate has a molecular weight of 155.17 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobutane-1-sulfonate is sourced from PubChem (CID 3029313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).