methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate

C21H15Cl2FO2S — CID 15262783

IUPACmethyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(F)cc2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2FO2S/c1-26-21(25)20-16(13-5-8-17(22)18(23)10-13)9-14(11-19(20)27-2)12-3-6-15(24)7-4-12/h3-11H,1-2H3
InChIKeyASUMVFUDZKQESA-UHFFFAOYSA-N
MW421.32 g/mol
LogP6.97
Rot. Bonds4

About methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate

methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate (PubChem CID 15262783) has the molecular formula C21H15Cl2FO2S and a molecular weight of 421.32 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate
PubChem CID15262783
Molecular FormulaC21H15Cl2FO2S
Molecular Weight421.32 g/mol
Exact Mass420.02
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(F)cc2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2FO2S/c1-26-21(25)20-16(13-5-8-17(22)18(23)10-13)9-14(11-19(20)27-2)12-3-6-15(24)7-4-12/h3-11H,1-2H3
InChIKeyASUMVFUDZKQESA-UHFFFAOYSA-N
XLogP6.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate (CID 15262783) is methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate is COC(=O)c1c(SC)cc(-c2ccc(F)cc2)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate?
The InChIKey is ASUMVFUDZKQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FO2S/c1-26-21(25)20-16(13-5-8-17(22)18(23)10-13)9-14(11-19(20)27-2)12-3-6-15(24)7-4-12/h3-11H,1-2H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate?
methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate has a molecular weight of 421.32 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-6-methylsulfanylbenzoate is sourced from PubChem (CID 15262783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).