methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate

C14H10ClFO5S — CID 26946113

IUPACmethyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFO5S/c1-20-14(17)10-4-2-3-5-13(10)21-22(18,19)9-6-7-12(16)11(15)8-9/h2-8H,1H3
InChIKeyUIBWZYAQBLGZOX-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.03
Rot. Bonds4

About methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate

methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate (PubChem CID 26946113) has the molecular formula C14H10ClFO5S and a molecular weight of 344.75 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate
PubChem CID26946113
Molecular FormulaC14H10ClFO5S
Molecular Weight344.75 g/mol
Exact Mass343.99
IUPAC Namemethyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFO5S/c1-20-14(17)10-4-2-3-5-13(10)21-22(18,19)9-6-7-12(16)11(15)8-9/h2-8H,1H3
InChIKeyUIBWZYAQBLGZOX-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(((4-hydroxyphenyl)sulfonyl)oxy)benzoate
CID 102494927
Methyl 2-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 2081947
Methyl 5-chloro-2-[(trifluoromethanesulfonyl)oxy]benzoate
CID 59662218
2-Formylphenyl 4-chlorobenzenesulfonate
CID 3309499
Methyl 2-(((4-fluorophenyl)sulfonyl)oxy)-5-iodobenzenecarboxylate
CID 4354257
Methyl 2-(4-fluorophenyl)sulfonyloxybenzoate
CID 10018246
Ethyl 5-chloro-2-(trifluoromethylsulfonyloxy)benzoate
CID 18452911
Methyl 4-chloro-2-[(trifluoromethanesulfonyl)oxy]benzoate
CID 71358314
Methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 147010166
Methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 147584425
Methyl 4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 148202117
Methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 161032488

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate (CID 26946113) is methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate is COC(=O)c1ccccc1OS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate?
The InChIKey is UIBWZYAQBLGZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO5S/c1-20-14(17)10-4-2-3-5-13(10)21-22(18,19)9-6-7-12(16)11(15)8-9/h2-8H,1H3.
What are the key properties of methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate?
methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate has a molecular weight of 344.75 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 26946113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).