3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid

C10H9F3O6S — CID 10990645

IUPAC3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCOc1cc(C)cc(C(=O)O)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O6S/c1-5-3-6(9(14)15)8(7(4-5)18-2)19-20(16,17)10(11,12)13/h3-4H,1-2H3,(H,14,15)
InChIKeyDGVKITUAEBYFNF-UHFFFAOYSA-N
MW314.24 g/mol
LogP1.93
Rot. Bonds4

About 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid

3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 10990645) has the molecular formula C10H9F3O6S and a molecular weight of 314.24 g/mol. Its IUPAC name is 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID10990645
Molecular FormulaC10H9F3O6S
Molecular Weight314.24 g/mol
Exact Mass314.01
IUPAC Name3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCOc1cc(C)cc(C(=O)O)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O6S/c1-5-3-6(9(14)15)8(7(4-5)18-2)19-20(16,17)10(11,12)13/h3-4H,1-2H3,(H,14,15)
InChIKeyDGVKITUAEBYFNF-UHFFFAOYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid (CID 10990645) is 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid is COc1cc(C)cc(C(=O)O)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is DGVKITUAEBYFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O6S/c1-5-3-6(9(14)15)8(7(4-5)18-2)19-20(16,17)10(11,12)13/h3-4H,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid?
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 314.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 10990645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).