[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate

C26H12Cl6O4S — CID 2774295

IUPAC[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1OC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H12Cl6O4S/c27-13-7-9-19(35-25(33)23-15(29)3-1-4-16(23)30)21(11-13)37-22-12-14(28)8-10-20(22)36-26(34)24-17(31)5-2-6-18(24)32/h1-12H
InChIKeyYSANEKFHZYZNII-UHFFFAOYSA-N
MW633.16 g/mol
LogP10.20
Rot. Bonds6

About [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate

[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate (PubChem CID 2774295) has the molecular formula C26H12Cl6O4S and a molecular weight of 633.16 g/mol. Its IUPAC name is [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate
PubChem CID2774295
Molecular FormulaC26H12Cl6O4S
Molecular Weight633.16 g/mol
Exact Mass629.86
IUPAC Name[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1OC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H12Cl6O4S/c27-13-7-9-19(35-25(33)23-15(29)3-1-4-16(23)30)21(11-13)37-22-12-14(28)8-10-20(22)36-26(34)24-17(31)5-2-6-18(24)32/h1-12H
InChIKeyYSANEKFHZYZNII-UHFFFAOYSA-N
XLogP10.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.16
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate?
The IUPAC name of [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate (CID 2774295) is [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate?
The canonical SMILES for [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate is O=C(Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1OC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate?
The InChIKey is YSANEKFHZYZNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Cl6O4S/c27-13-7-9-19(35-25(33)23-15(29)3-1-4-16(23)30)21(11-13)37-22-12-14(28)8-10-20(22)36-26(34)24-17(31)5-2-6-18(24)32/h1-12H.
What are the key properties of [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate?
[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate has a molecular weight of 633.16 g/mol, XLogP of 10.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 2774295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).