[2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate

C14H8Cl6O4S — CID 91740235

IUPAC[2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate
SMILESO=S(=O)(OCC(Cl)(Cl)Cl)Oc1ccc(-c2cc(Cl)ccc2Cl)cc1Cl
InChIInChI=1S/C14H8Cl6O4S/c15-9-2-3-11(16)10(6-9)8-1-4-13(12(17)5-8)24-25(21,22)23-7-14(18,19)20/h1-6H,7H2
InChIKeyYUFXGLGZOSFEDM-UHFFFAOYSA-N
MW485.00 g/mol
LogP6.32
Rot. Bonds5

About [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate

[2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate (PubChem CID 91740235) has the molecular formula C14H8Cl6O4S and a molecular weight of 485.00 g/mol. Its IUPAC name is [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate.

Molecular Properties

Compound Name[2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate
PubChem CID91740235
Molecular FormulaC14H8Cl6O4S
Molecular Weight485.00 g/mol
Exact Mass481.83
IUPAC Name[2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate
SMILESO=S(=O)(OCC(Cl)(Cl)Cl)Oc1ccc(-c2cc(Cl)ccc2Cl)cc1Cl
InChIInChI=1S/C14H8Cl6O4S/c15-9-2-3-11(16)10(6-9)8-1-4-13(12(17)5-8)24-25(21,22)23-7-14(18,19)20/h1-6H,7H2
InChIKeyYUFXGLGZOSFEDM-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate?
The IUPAC name of [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate (CID 91740235) is [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate.
What is the SMILES notation for [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate?
The canonical SMILES for [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate is O=S(=O)(OCC(Cl)(Cl)Cl)Oc1ccc(-c2cc(Cl)ccc2Cl)cc1Cl.
What is the InChIKey of [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate?
The InChIKey is YUFXGLGZOSFEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl6O4S/c15-9-2-3-11(16)10(6-9)8-1-4-13(12(17)5-8)24-25(21,22)23-7-14(18,19)20/h1-6H,7H2.
What are the key properties of [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate?
[2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate has a molecular weight of 485.00 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate is sourced from PubChem (CID 91740235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).