dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate

C11H8ClF3O7S — CID 126601709

IUPACdimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C11H8ClF3O7S/c1-20-9(16)5-3-4-6(10(17)21-2)8(7(5)12)22-23(18,19)11(13,14)15/h3-4H,1-2H3
InChIKeyWLZSSJZKTNBFCO-UHFFFAOYSA-N
MW376.69 g/mol
LogP2.14
Rot. Bonds4

About dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate

dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate (PubChem CID 126601709) has the molecular formula C11H8ClF3O7S and a molecular weight of 376.69 g/mol. Its IUPAC name is dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
PubChem CID126601709
Molecular FormulaC11H8ClF3O7S
Molecular Weight376.69 g/mol
Exact Mass375.96
IUPAC Namedimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C11H8ClF3O7S/c1-20-9(16)5-3-4-6(10(17)21-2)8(7(5)12)22-23(18,19)11(13,14)15/h3-4H,1-2H3
InChIKeyWLZSSJZKTNBFCO-UHFFFAOYSA-N
XLogP2.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.69
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 3-methyl-5-phenyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 175511150
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134635581
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 7-chloro-3-iodo-1H-indole-6-carboxylate
CID 178117236
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
CID 22340631
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate (CID 126601709) is dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c1Cl.
What is the InChIKey of dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate?
The InChIKey is WLZSSJZKTNBFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O7S/c1-20-9(16)5-3-4-6(10(17)21-2)8(7(5)12)22-23(18,19)11(13,14)15/h3-4H,1-2H3.
What are the key properties of dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate?
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate has a molecular weight of 376.69 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate is sourced from PubChem (CID 126601709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).