ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate

C14H15Cl2FO3S — CID 139689331

IUPACethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(C(=O)Cl)c(F)cc1Cl)C(=O)OCC
InChIInChI=1S/C14H15Cl2FO3S/c1-3-5-11(14(19)20-4-2)21-12-6-8(13(16)18)10(17)7-9(12)15/h6-7,11H,3-5H2,1-2H3
InChIKeyILCHJOVNYLNYOL-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.68
Rot. Bonds7

About ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate

ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate (PubChem CID 139689331) has the molecular formula C14H15Cl2FO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
PubChem CID139689331
Molecular FormulaC14H15Cl2FO3S
Molecular Weight353.24 g/mol
Exact Mass352.01
IUPAC Nameethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
SMILESCCCC(Sc1cc(C(=O)Cl)c(F)cc1Cl)C(=O)OCC
InChIInChI=1S/C14H15Cl2FO3S/c1-3-5-11(14(19)20-4-2)21-12-6-8(13(16)18)10(17)7-9(12)15/h6-7,11H,3-5H2,1-2H3
InChIKeyILCHJOVNYLNYOL-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139701652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate (CID 139689331) is ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate is CCCC(Sc1cc(C(=O)Cl)c(F)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate?
The InChIKey is ILCHJOVNYLNYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FO3S/c1-3-5-11(14(19)20-4-2)21-12-6-8(13(16)18)10(17)7-9(12)15/h6-7,11H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate?
ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate has a molecular weight of 353.24 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 139689331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).