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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Related Compounds

(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
CID 159597082
ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
[4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate
CID 121291331
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552924
7-ethyl-3-methyl-1H-indole-5-carboxylic acid
CID 83946499
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
CID 60886659
(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate
CID 58219895
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494

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).