2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid

C8H9F3O3S — CID 123547802

IUPAC2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=C(C)C(F)C(F)C(S(=O)(=O)O)=C1F
InChIInChI=1S/C8H9F3O3S/c1-3-4(2)6(10)8(15(12,13)14)7(11)5(3)9/h5,7H,1-2H3,(H,12,13,14)
InChIKeyOBFMOYBHAXRUFM-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.08
Rot. Bonds1

About 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid

2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 123547802) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID123547802
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Name2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=C(C)C(F)C(F)C(S(=O)(=O)O)=C1F
InChIInChI=1S/C8H9F3O3S/c1-3-4(2)6(10)8(15(12,13)14)7(11)5(3)9/h5,7H,1-2H3,(H,12,13,14)
InChIKeyOBFMOYBHAXRUFM-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.08
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 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid (CID 123547802) is 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid is CC1=C(C)C(F)C(F)C(S(=O)(=O)O)=C1F.
What is the InChIKey of 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is OBFMOYBHAXRUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c1-3-4(2)6(10)8(15(12,13)14)7(11)5(3)9/h5,7H,1-2H3,(H,12,13,14).
What are the key properties of 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid?
2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 242.22 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 123547802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).