methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate

C12H8BrClO2S — CID 141405950

IUPACmethyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1-c1csc(Cl)c1
InChIInChI=1S/C12H8BrClO2S/c1-16-12(15)9-3-2-8(13)5-10(9)7-4-11(14)17-6-7/h2-6H,1H3
InChIKeySXBKZHJPIAOMKQ-UHFFFAOYSA-N
MW331.62 g/mol
LogP4.62
Rot. Bonds2

About methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate

methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate (PubChem CID 141405950) has the molecular formula C12H8BrClO2S and a molecular weight of 331.62 g/mol. Its IUPAC name is methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate
PubChem CID141405950
Molecular FormulaC12H8BrClO2S
Molecular Weight331.62 g/mol
Exact Mass329.91
IUPAC Namemethyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1-c1csc(Cl)c1
InChIInChI=1S/C12H8BrClO2S/c1-16-12(15)9-3-2-8(13)5-10(9)7-4-11(14)17-6-7/h2-6H,1H3
InChIKeySXBKZHJPIAOMKQ-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
CID 143032379
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
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methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 4-bromo-2-(1H-indol-2-yl)benzoate
CID 150817148
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 5-bromo-2-fluoro-3-phenylbenzoate
CID 164891347
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 2,4-dipyridin-4-ylbenzoate
CID 46317525
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate?
The IUPAC name of methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate (CID 141405950) is methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate is COC(=O)c1ccc(Br)cc1-c1csc(Cl)c1.
What is the InChIKey of methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate?
The InChIKey is SXBKZHJPIAOMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO2S/c1-16-12(15)9-3-2-8(13)5-10(9)7-4-11(14)17-6-7/h2-6H,1H3.
What are the key properties of methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate?
methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate has a molecular weight of 331.62 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(5-chlorothiophen-3-yl)benzoate is sourced from PubChem (CID 141405950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).