3-fluorobut-1-ene-1,4-disulfonic acid

C4H7FO6S2 — CID 174812196

IUPAC3-fluorobut-1-ene-1,4-disulfonic acid
SMILESO=S(=O)(O)C=CC(F)CS(=O)(=O)O
InChIInChI=1S/C4H7FO6S2/c5-4(3-13(9,10)11)1-2-12(6,7)8/h1-2,4H,3H2,(H,6,7,8)(H,9,10,11)
InChIKeyFFRYYCSWRSHCCM-UHFFFAOYSA-N
MW234.23 g/mol
LogP-0.39
Rot. Bonds4

About 3-fluorobut-1-ene-1,4-disulfonic acid

3-fluorobut-1-ene-1,4-disulfonic acid (PubChem CID 174812196) has the molecular formula C4H7FO6S2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-fluorobut-1-ene-1,4-disulfonic acid.

Molecular Properties

Compound Name3-fluorobut-1-ene-1,4-disulfonic acid
PubChem CID174812196
Molecular FormulaC4H7FO6S2
Molecular Weight234.23 g/mol
Exact Mass233.97
IUPAC Name3-fluorobut-1-ene-1,4-disulfonic acid
SMILESO=S(=O)(O)C=CC(F)CS(=O)(=O)O
InChIInChI=1S/C4H7FO6S2/c5-4(3-13(9,10)11)1-2-12(6,7)8/h1-2,4H,3H2,(H,6,7,8)(H,9,10,11)
InChIKeyFFRYYCSWRSHCCM-UHFFFAOYSA-N
XLogP-0.39
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluorobut-1-ene-1,4-disulfonic acid?
The IUPAC name of 3-fluorobut-1-ene-1,4-disulfonic acid (CID 174812196) is 3-fluorobut-1-ene-1,4-disulfonic acid.
What is the SMILES notation for 3-fluorobut-1-ene-1,4-disulfonic acid?
The canonical SMILES for 3-fluorobut-1-ene-1,4-disulfonic acid is O=S(=O)(O)C=CC(F)CS(=O)(=O)O.
What is the InChIKey of 3-fluorobut-1-ene-1,4-disulfonic acid?
The InChIKey is FFRYYCSWRSHCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO6S2/c5-4(3-13(9,10)11)1-2-12(6,7)8/h1-2,4H,3H2,(H,6,7,8)(H,9,10,11).
What are the key properties of 3-fluorobut-1-ene-1,4-disulfonic acid?
3-fluorobut-1-ene-1,4-disulfonic acid has a molecular weight of 234.23 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobut-1-ene-1,4-disulfonic acid is sourced from PubChem (CID 174812196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).