methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate

C9H7Cl2FO2S — CID 54508307

IUPACmethyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(SCCl)c1F
InChIInChI=1S/C9H7Cl2FO2S/c1-14-9(13)5-2-3-6(11)8(7(5)12)15-4-10/h2-3H,4H2,1H3
InChIKeyYHHHETGLSCGYMA-UHFFFAOYSA-N
MW269.12 g/mol
LogP3.55
Rot. Bonds3

About methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate

methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate (PubChem CID 54508307) has the molecular formula C9H7Cl2FO2S and a molecular weight of 269.12 g/mol. Its IUPAC name is methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate
PubChem CID54508307
Molecular FormulaC9H7Cl2FO2S
Molecular Weight269.12 g/mol
Exact Mass267.95
IUPAC Namemethyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(SCCl)c1F
InChIInChI=1S/C9H7Cl2FO2S/c1-14-9(13)5-2-3-6(11)8(7(5)12)15-4-10/h2-3H,4H2,1H3
InChIKeyYHHHETGLSCGYMA-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate (CID 54508307) is methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate is COC(=O)c1ccc(Cl)c(SCCl)c1F.
What is the InChIKey of methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate?
The InChIKey is YHHHETGLSCGYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO2S/c1-14-9(13)5-2-3-6(11)8(7(5)12)15-4-10/h2-3H,4H2,1H3.
What are the key properties of methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate?
methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate has a molecular weight of 269.12 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate is sourced from PubChem (CID 54508307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).