5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid

C8H7F3O3S — CID 89346093

IUPAC5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CCC=C(C(F)(F)F)C=C1
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)6-2-1-3-7(5-4-6)15(12,13)14/h2-5H,1H2,(H,12,13,14)
InChIKeyHVEXAZWIDQBUAD-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.21
Rot. Bonds1

About 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid

5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid (PubChem CID 89346093) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid
PubChem CID89346093
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CCC=C(C(F)(F)F)C=C1
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)6-2-1-3-7(5-4-6)15(12,13)14/h2-5H,1H2,(H,12,13,14)
InChIKeyHVEXAZWIDQBUAD-UHFFFAOYSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.21
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 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid?
The IUPAC name of 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid (CID 89346093) is 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid.
What is the SMILES notation for 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid?
The canonical SMILES for 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid is O=S(=O)(O)C1=CCC=C(C(F)(F)F)C=C1.
What is the InChIKey of 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid?
The InChIKey is HVEXAZWIDQBUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c9-8(10,11)6-2-1-3-7(5-4-6)15(12,13)14/h2-5H,1H2,(H,12,13,14).
What are the key properties of 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid?
5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid has a molecular weight of 240.20 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid is sourced from PubChem (CID 89346093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).