6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C12H11F3O5S — CID 20632180

IUPAC6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C12H11F3O5S/c13-12(14,15)21(18,19)20-10-4-3-7-5-9(11(16)17)2-1-8(7)6-10/h3-4,6,9H,1-2,5H2,(H,16,17)
InChIKeyKBEVLOPQLHZUPI-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.10
Rot. Bonds3

About 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 20632180) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID20632180
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Name6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C12H11F3O5S/c13-12(14,15)21(18,19)20-10-4-3-7-5-9(11(16)17)2-1-8(7)6-10/h3-4,6,9H,1-2,5H2,(H,16,17)
InChIKeyKBEVLOPQLHZUPI-UHFFFAOYSA-N
XLogP2.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 20632180) is 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is KBEVLOPQLHZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5S/c13-12(14,15)21(18,19)20-10-4-3-7-5-9(11(16)17)2-1-8(7)6-10/h3-4,6,9H,1-2,5H2,(H,16,17).
What are the key properties of 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 324.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 20632180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).