methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate

C9H6ClF3O5S — CID 59662218

IUPACmethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3O5S/c1-17-8(14)6-4-5(10)2-3-7(6)18-19(15,16)9(11,12)13/h2-4H,1H3
InChIKeyIAQWISLAHGFNCH-UHFFFAOYSA-N
MW318.66 g/mol
LogP2.36
Rot. Bonds3

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

methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 59662218) has the molecular formula C9H6ClF3O5S and a molecular weight of 318.66 g/mol. Its IUPAC name is methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID59662218
Molecular FormulaC9H6ClF3O5S
Molecular Weight318.66 g/mol
Exact Mass317.96
IUPAC Namemethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3O5S/c1-17-8(14)6-4-5(10)2-3-7(6)18-19(15,16)9(11,12)13/h2-4H,1H3
InChIKeyIAQWISLAHGFNCH-UHFFFAOYSA-N
XLogP2.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.66
LogP ≤ 52.36
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 methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate (CID 59662218) is methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is IAQWISLAHGFNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O5S/c1-17-8(14)6-4-5(10)2-3-7(6)18-19(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 318.66 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 59662218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).