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

C13H12ClF3O3S — CID 134640873

IUPACethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SC(F)(F)F)c1CC(=O)CCl
InChIInChI=1S/C13H12ClF3O3S/c1-2-20-12(19)9-4-3-5-11(21-13(15,16)17)10(9)6-8(18)7-14/h3-5H,2,6-7H2,1H3
InChIKeyZHEFQOUWFYIQPO-UHFFFAOYSA-N
MW340.75 g/mol
LogP3.83
Rot. Bonds6

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

ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 134640873) has the molecular formula C13H12ClF3O3S and a molecular weight of 340.75 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
PubChem CID134640873
Molecular FormulaC13H12ClF3O3S
Molecular Weight340.75 g/mol
Exact Mass340.01
IUPAC Nameethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SC(F)(F)F)c1CC(=O)CCl
InChIInChI=1S/C13H12ClF3O3S/c1-2-20-12(19)9-4-3-5-11(21-13(15,16)17)10(9)6-8(18)7-14/h3-5H,2,6-7H2,1H3
InChIKeyZHEFQOUWFYIQPO-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.83
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

1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
CID 134641105
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836748
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid
CID 91876296
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate (CID 134640873) is ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cccc(SC(F)(F)F)c1CC(=O)CCl.
What is the InChIKey of ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is ZHEFQOUWFYIQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O3S/c1-2-20-12(19)9-4-3-5-11(21-13(15,16)17)10(9)6-8(18)7-14/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate?
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 340.75 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134640873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).