2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid

C11H9F3O3S — CID 174348247

IUPAC2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid
SMILESCC1=CC(C(F)(F)F)=C2C=C(C)C(S(=O)(=O)O)=C12
InChIInChI=1S/C11H9F3O3S/c1-5-4-8(11(12,13)14)7-3-6(2)10(9(5)7)18(15,16)17/h3-4H,1-2H3,(H,15,16,17)
InChIKeyOQIOWWWQRNMALJ-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.91
Rot. Bonds1

About 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid

2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid (PubChem CID 174348247) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid
PubChem CID174348247
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid
SMILESCC1=CC(C(F)(F)F)=C2C=C(C)C(S(=O)(=O)O)=C12
InChIInChI=1S/C11H9F3O3S/c1-5-4-8(11(12,13)14)7-3-6(2)10(9(5)7)18(15,16)17/h3-4H,1-2H3,(H,15,16,17)
InChIKeyOQIOWWWQRNMALJ-UHFFFAOYSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.91
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 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid?
The IUPAC name of 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid (CID 174348247) is 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid.
What is the SMILES notation for 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid?
The canonical SMILES for 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid is CC1=CC(C(F)(F)F)=C2C=C(C)C(S(=O)(=O)O)=C12.
What is the InChIKey of 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid?
The InChIKey is OQIOWWWQRNMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3S/c1-5-4-8(11(12,13)14)7-3-6(2)10(9(5)7)18(15,16)17/h3-4H,1-2H3,(H,15,16,17).
What are the key properties of 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid?
2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid has a molecular weight of 278.25 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid is sourced from PubChem (CID 174348247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).