methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate

C15H11F3O4S — CID 58345902

IUPACmethyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(COOSc2cc(F)ccc2F)c1
InChIInChI=1S/C15H11F3O4S/c1-20-15(19)9-2-4-12(17)10(6-9)8-21-22-23-14-7-11(16)3-5-13(14)18/h2-7H,8H2,1H3
InChIKeyYHTQHJSQQCWKHX-UHFFFAOYSA-N
MW344.31 g/mol
LogP4.05
Rot. Bonds6

About methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate

methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate (PubChem CID 58345902) has the molecular formula C15H11F3O4S and a molecular weight of 344.31 g/mol. Its IUPAC name is methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate
PubChem CID58345902
Molecular FormulaC15H11F3O4S
Molecular Weight344.31 g/mol
Exact Mass344.03
IUPAC Namemethyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(COOSc2cc(F)ccc2F)c1
InChIInChI=1S/C15H11F3O4S/c1-20-15(19)9-2-4-12(17)10(6-9)8-21-22-23-14-7-11(16)3-5-13(14)18/h2-7H,8H2,1H3
InChIKeyYHTQHJSQQCWKHX-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate
CID 67246231
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
methyl 4-amino-3-[(5-fluoro-2-methylphenyl)methoxy]benzoate
CID 105372375
methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
CID 91649732
methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
CID 61307218
CID 170307924
CID 170307924
methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate (CID 58345902) is methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(COOSc2cc(F)ccc2F)c1.
What is the InChIKey of methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate?
The InChIKey is YHTQHJSQQCWKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O4S/c1-20-15(19)9-2-4-12(17)10(6-9)8-21-22-23-14-7-11(16)3-5-13(14)18/h2-7H,8H2,1H3.
What are the key properties of methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate?
methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate has a molecular weight of 344.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-difluorophenyl)sulfanylperoxymethyl]-4-fluorobenzoate is sourced from PubChem (CID 58345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).