methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate

C21H16Br2O2S — CID 10907130

IUPACmethyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H16Br2O2S/c1-25-21(24)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)26-2)13-3-7-16(22)8-4-13/h3-12H,1-2H3
InChIKeyDAVHBUVFLWVEOX-UHFFFAOYSA-N
MW492.23 g/mol
LogP7.05
Rot. Bonds4

About methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate

methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate (PubChem CID 10907130) has the molecular formula C21H16Br2O2S and a molecular weight of 492.23 g/mol. Its IUPAC name is methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate
PubChem CID10907130
Molecular FormulaC21H16Br2O2S
Molecular Weight492.23 g/mol
Exact Mass489.92
IUPAC Namemethyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H16Br2O2S/c1-25-21(24)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)26-2)13-3-7-16(22)8-4-13/h3-12H,1-2H3
InChIKeyDAVHBUVFLWVEOX-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.23
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate?
The IUPAC name of methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate (CID 10907130) is methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate?
The canonical SMILES for methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate is COC(=O)c1c(SC)cc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1.
What is the InChIKey of methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate?
The InChIKey is DAVHBUVFLWVEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2O2S/c1-25-21(24)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)26-2)13-3-7-16(22)8-4-13/h3-12H,1-2H3.
What are the key properties of methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate?
methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate has a molecular weight of 492.23 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(4-bromophenyl)-6-methylsulfanylbenzoate is sourced from PubChem (CID 10907130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).