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

C6H5F3O3S — CID 89037647

IUPAC2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)CC(F)C(F)=C1
InChIInChI=1S/C6H5F3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h2-3H,1H2,(H,10,11,12)
InChIKeyODGOJSUZSAZPHI-UHFFFAOYSA-N
MW214.16 g/mol
LogP1.65
Rot. Bonds1

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

2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 89037647) has the molecular formula C6H5F3O3S and a molecular weight of 214.16 g/mol. Its IUPAC name is 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID89037647
Molecular FormulaC6H5F3O3S
Molecular Weight214.16 g/mol
Exact Mass213.99
IUPAC Name2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)CC(F)C(F)=C1
InChIInChI=1S/C6H5F3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h2-3H,1H2,(H,10,11,12)
InChIKeyODGOJSUZSAZPHI-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 51.65
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 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid (CID 89037647) is 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid is O=S(=O)(O)C1=C(F)CC(F)C(F)=C1.
What is the InChIKey of 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is ODGOJSUZSAZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h2-3H,1H2,(H,10,11,12).
What are the key properties of 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid?
2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 214.16 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluorocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 89037647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).