ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate

C10H8ClF3O5S — CID 18452911

IUPACethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8ClF3O5S/c1-2-18-9(15)7-5-6(11)3-4-8(7)19-20(16,17)10(12,13)14/h3-5H,2H2,1H3
InChIKeyFXTGHDSSBKQRTP-UHFFFAOYSA-N
MW332.68 g/mol
LogP2.75
Rot. Bonds4

About ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate

ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 18452911) has the molecular formula C10H8ClF3O5S and a molecular weight of 332.68 g/mol. Its IUPAC name is ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID18452911
Molecular FormulaC10H8ClF3O5S
Molecular Weight332.68 g/mol
Exact Mass331.97
IUPAC Nameethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8ClF3O5S/c1-2-18-9(15)7-5-6(11)3-4-8(7)19-20(16,17)10(12,13)14/h3-5H,2H2,1H3
InChIKeyFXTGHDSSBKQRTP-UHFFFAOYSA-N
XLogP2.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 52.75
H-Bond Donors ≤ 50
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 ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate (CID 18452911) is ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is FXTGHDSSBKQRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O5S/c1-2-18-9(15)7-5-6(11)3-4-8(7)19-20(16,17)10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 332.68 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 18452911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).