2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid

C6H6F2O3S — CID 88992426

IUPAC2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)CC(F)C=C1
InChIInChI=1S/C6H6F2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-2,4H,3H2,(H,9,10,11)
InChIKeyOJCBOSUAJFJJDL-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.35
Rot. Bonds1

About 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid

2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 88992426) has the molecular formula C6H6F2O3S and a molecular weight of 196.17 g/mol. Its IUPAC name is 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID88992426
Molecular FormulaC6H6F2O3S
Molecular Weight196.17 g/mol
Exact Mass196.00
IUPAC Name2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)CC(F)C=C1
InChIInChI=1S/C6H6F2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-2,4H,3H2,(H,9,10,11)
InChIKeyOJCBOSUAJFJJDL-UHFFFAOYSA-N
XLogP1.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid (CID 88992426) is 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid is O=S(=O)(O)C1=C(F)CC(F)C=C1.
What is the InChIKey of 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is OJCBOSUAJFJJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-2,4H,3H2,(H,9,10,11).
What are the key properties of 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid?
2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 196.17 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 88992426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).