[4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate

C21H16Cl2O2S — CID 87931591

IUPAC[4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate
SMILESO=COc1c(CCc2ccc(Cl)cc2)cc(Cl)cc1Sc1ccccc1
InChIInChI=1S/C21H16Cl2O2S/c22-17-10-7-15(8-11-17)6-9-16-12-18(23)13-20(21(16)25-14-24)26-19-4-2-1-3-5-19/h1-5,7-8,10-14H,6,9H2
InChIKeyGMVCGNIASTZKJH-UHFFFAOYSA-N
MW403.33 g/mol
LogP6.47
Rot. Bonds7

About [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate

[4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate (PubChem CID 87931591) has the molecular formula C21H16Cl2O2S and a molecular weight of 403.33 g/mol. Its IUPAC name is [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate.

Molecular Properties

Compound Name[4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate
PubChem CID87931591
Molecular FormulaC21H16Cl2O2S
Molecular Weight403.33 g/mol
Exact Mass402.02
IUPAC Name[4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate
SMILESO=COc1c(CCc2ccc(Cl)cc2)cc(Cl)cc1Sc1ccccc1
InChIInChI=1S/C21H16Cl2O2S/c22-17-10-7-15(8-11-17)6-9-16-12-18(23)13-20(21(16)25-14-24)26-19-4-2-1-3-5-19/h1-5,7-8,10-14H,6,9H2
InChIKeyGMVCGNIASTZKJH-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate
CID 138676139
1-But-1-enyl-3-(3-but-1-enyl-5-chloro-2-methoxyphenyl)sulfonyl-5-chloro-2-methoxybenzene
CID 172684806

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate?
The IUPAC name of [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate (CID 87931591) is [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate.
What is the SMILES notation for [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate?
The canonical SMILES for [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate is O=COc1c(CCc2ccc(Cl)cc2)cc(Cl)cc1Sc1ccccc1.
What is the InChIKey of [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate?
The InChIKey is GMVCGNIASTZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O2S/c22-17-10-7-15(8-11-17)6-9-16-12-18(23)13-20(21(16)25-14-24)26-19-4-2-1-3-5-19/h1-5,7-8,10-14H,6,9H2.
What are the key properties of [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate?
[4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate has a molecular weight of 403.33 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate is sourced from PubChem (CID 87931591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).