ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate

C11H10Cl3O4P — CID 72649322

IUPACethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate
SMILESCCOC(=O)c1ccc(C(=CCl)OP(=O)(Cl)Cl)cc1
InChIInChI=1S/C11H10Cl3O4P/c1-2-17-11(15)9-5-3-8(4-6-9)10(7-12)18-19(13,14)16/h3-7H,2H2,1H3
InChIKeyYWFNMECRVYOIBA-UHFFFAOYSA-N
MW343.53 g/mol
LogP5.00
Rot. Bonds5

About ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate

ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate (PubChem CID 72649322) has the molecular formula C11H10Cl3O4P and a molecular weight of 343.53 g/mol. Its IUPAC name is ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate
PubChem CID72649322
Molecular FormulaC11H10Cl3O4P
Molecular Weight343.53 g/mol
Exact Mass341.94
IUPAC Nameethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate
SMILESCCOC(=O)c1ccc(C(=CCl)OP(=O)(Cl)Cl)cc1
InChIInChI=1S/C11H10Cl3O4P/c1-2-17-11(15)9-5-3-8(4-6-9)10(7-12)18-19(13,14)16/h3-7H,2H2,1H3
InChIKeyYWFNMECRVYOIBA-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate?
The IUPAC name of ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate (CID 72649322) is ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate.
What is the SMILES notation for ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate?
The canonical SMILES for ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate is CCOC(=O)c1ccc(C(=CCl)OP(=O)(Cl)Cl)cc1.
What is the InChIKey of ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate?
The InChIKey is YWFNMECRVYOIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3O4P/c1-2-17-11(15)9-5-3-8(4-6-9)10(7-12)18-19(13,14)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate?
ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate has a molecular weight of 343.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate is sourced from PubChem (CID 72649322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).