fluoro 4-cyanobutane-1-sulfonate

C5H8FNO3S — CID 174840313

IUPACfluoro 4-cyanobutane-1-sulfonate
SMILESN#CCCCCS(=O)(=O)OF
InChIInChI=1S/C5H8FNO3S/c6-10-11(8,9)5-3-1-2-4-7/h1-3,5H2
InChIKeyFORRWRNFSDLRHM-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.91
Rot. Bonds5

About fluoro 4-cyanobutane-1-sulfonate

fluoro 4-cyanobutane-1-sulfonate (PubChem CID 174840313) has the molecular formula C5H8FNO3S and a molecular weight of 181.19 g/mol. Its IUPAC name is fluoro 4-cyanobutane-1-sulfonate.

Molecular Properties

Compound Namefluoro 4-cyanobutane-1-sulfonate
PubChem CID174840313
Molecular FormulaC5H8FNO3S
Molecular Weight181.19 g/mol
Exact Mass181.02
IUPAC Namefluoro 4-cyanobutane-1-sulfonate
SMILESN#CCCCCS(=O)(=O)OF
InChIInChI=1S/C5H8FNO3S/c6-10-11(8,9)5-3-1-2-4-7/h1-3,5H2
InChIKeyFORRWRNFSDLRHM-UHFFFAOYSA-N
XLogP0.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 4-cyanobutane-1-sulfonate?
The IUPAC name of fluoro 4-cyanobutane-1-sulfonate (CID 174840313) is fluoro 4-cyanobutane-1-sulfonate.
What is the SMILES notation for fluoro 4-cyanobutane-1-sulfonate?
The canonical SMILES for fluoro 4-cyanobutane-1-sulfonate is N#CCCCCS(=O)(=O)OF.
What is the InChIKey of fluoro 4-cyanobutane-1-sulfonate?
The InChIKey is FORRWRNFSDLRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO3S/c6-10-11(8,9)5-3-1-2-4-7/h1-3,5H2.
What are the key properties of fluoro 4-cyanobutane-1-sulfonate?
fluoro 4-cyanobutane-1-sulfonate has a molecular weight of 181.19 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-cyanobutane-1-sulfonate is sourced from PubChem (CID 174840313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).