methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate

C21H16BrClO2S — CID 15262780

IUPACmethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClO2S/c1-25-21(24)20-18(14-3-7-16(22)8-4-14)11-15(12-19(20)26-2)13-5-9-17(23)10-6-13/h3-12H,1-2H3
InChIKeyAGUKPACLTNMORG-UHFFFAOYSA-N
MW447.78 g/mol
LogP6.95
Rot. Bonds4

About methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate

methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate (PubChem CID 15262780) has the molecular formula C21H16BrClO2S and a molecular weight of 447.78 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate
PubChem CID15262780
Molecular FormulaC21H16BrClO2S
Molecular Weight447.78 g/mol
Exact Mass445.97
IUPAC Namemethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClO2S/c1-25-21(24)20-18(14-3-7-16(22)8-4-14)11-15(12-19(20)26-2)13-5-9-17(23)10-6-13/h3-12H,1-2H3
InChIKeyAGUKPACLTNMORG-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.78
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate?
The IUPAC name of methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate (CID 15262780) is methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate is COC(=O)c1c(SC)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate?
The InChIKey is AGUKPACLTNMORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClO2S/c1-25-21(24)20-18(14-3-7-16(22)8-4-14)11-15(12-19(20)26-2)13-5-9-17(23)10-6-13/h3-12H,1-2H3.
What are the key properties of methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate?
methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate has a molecular weight of 447.78 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-4-(4-chlorophenyl)-6-methylsulfanylbenzoate is sourced from PubChem (CID 15262780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).