ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate

C13H12ClF3O3S — CID 134644937

IUPACethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(C(Cl)C(C)=O)c1SC(F)(F)F
InChIInChI=1S/C13H12ClF3O3S/c1-3-20-12(19)9-6-4-5-8(10(14)7(2)18)11(9)21-13(15,16)17/h4-6,10H,3H2,1-2H3
InChIKeyLMRAXMLLHGBJNB-UHFFFAOYSA-N
MW340.75 g/mol
LogP4.34
Rot. Bonds5

About ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate

ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134644937) has the molecular formula C13H12ClF3O3S and a molecular weight of 340.75 g/mol. Its IUPAC name is ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134644937
Molecular FormulaC13H12ClF3O3S
Molecular Weight340.75 g/mol
Exact Mass340.01
IUPAC Nameethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(C(Cl)C(C)=O)c1SC(F)(F)F
InChIInChI=1S/C13H12ClF3O3S/c1-3-20-12(19)9-6-4-5-8(10(14)7(2)18)11(9)21-13(15,16)17/h4-6,10H,3H2,1-2H3
InChIKeyLMRAXMLLHGBJNB-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640923
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
1-chloro-1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641608
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate (CID 134644937) is ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cccc(C(Cl)C(C)=O)c1SC(F)(F)F.
What is the InChIKey of ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is LMRAXMLLHGBJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O3S/c1-3-20-12(19)9-6-4-5-8(10(14)7(2)18)11(9)21-13(15,16)17/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate?
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate has a molecular weight of 340.75 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134644937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).