methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate

C10H8ClF3O5S — CID 59377149

IUPACmethyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OSOOC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H8ClF3O5S/c1-16-9(15)5-6-2-3-8(7(11)4-6)17-20-19-18-10(12,13)14/h2-4H,5H2,1H3
InChIKeyIASFITJOXRJNKF-UHFFFAOYSA-N
MW332.68 g/mol
LogP3.47
Rot. Bonds6

About methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate

methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate (PubChem CID 59377149) has the molecular formula C10H8ClF3O5S and a molecular weight of 332.68 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate
PubChem CID59377149
Molecular FormulaC10H8ClF3O5S
Molecular Weight332.68 g/mol
Exact Mass331.97
IUPAC Namemethyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OSOOC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H8ClF3O5S/c1-16-9(15)5-6-2-3-8(7(11)4-6)17-20-19-18-10(12,13)14/h2-4H,5H2,1H3
InChIKeyIASFITJOXRJNKF-UHFFFAOYSA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate (CID 59377149) is methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate is COC(=O)Cc1ccc(OSOOC(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate?
The InChIKey is IASFITJOXRJNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O5S/c1-16-9(15)5-6-2-3-8(7(11)4-6)17-20-19-18-10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate?
methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate has a molecular weight of 332.68 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate is sourced from PubChem (CID 59377149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).