3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid

C11H11F3O5S — CID 86639880

IUPAC3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCCc1cc(C(=O)O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-3-7-5-8(10(15)16)4-6(2)9(7)19-20(17,18)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyBTJWDSWLVKRKLS-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.48
Rot. Bonds4

About 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid

3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 86639880) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID86639880
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCCc1cc(C(=O)O)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-3-7-5-8(10(15)16)4-6(2)9(7)19-20(17,18)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyBTJWDSWLVKRKLS-UHFFFAOYSA-N
XLogP2.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.48
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 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid (CID 86639880) is 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid is CCc1cc(C(=O)O)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is BTJWDSWLVKRKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-3-7-5-8(10(15)16)4-6(2)9(7)19-20(17,18)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid?
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 312.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 86639880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).