3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid

C6H6F2O3S — CID 89246870

IUPAC3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC(F)CC(F)=C1
InChIInChI=1S/C6H6F2O3S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h2-4H,1H2,(H,9,10,11)
InChIKeyCYDNHSHTEZSLGA-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.35
Rot. Bonds1

About 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid

3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 89246870) has the molecular formula C6H6F2O3S and a molecular weight of 196.17 g/mol. Its IUPAC name is 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID89246870
Molecular FormulaC6H6F2O3S
Molecular Weight196.17 g/mol
Exact Mass196.00
IUPAC Name3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC(F)CC(F)=C1
InChIInChI=1S/C6H6F2O3S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h2-4H,1H2,(H,9,10,11)
InChIKeyCYDNHSHTEZSLGA-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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Related Compounds

2-(Trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 10976761
1,3,4,5,6-Pentafluorocyclohexa-2,4-diene-1-sulfonic acid
CID 21872531
2,3,4,5,6-Pentafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 58571612
1,2,3,4,5,6-Hexafluorocyclohexa-2,4-diene-1-sulfonic acid
CID 87124201
2,3,5,6-Tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88860475
2,4-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 88992426
2,4,5-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89037647
2,3,4-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89038049
4-Fluorocyclohexa-1,5-diene-1-sulfinate
CID 89057958
2,3,4,6-Tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 89277581
(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 89277583
3-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277585

Frequently Asked Questions

What is the IUPAC name of 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid (CID 89246870) is 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid is O=S(=O)(O)C1=CC(F)CC(F)=C1.
What is the InChIKey of 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is CYDNHSHTEZSLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O3S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h2-4H,1H2,(H,9,10,11).
What are the key properties of 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid?
3,5-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 3,5-difluorocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 89246870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).