4-bromo-2-chloro-5-methylsulfanylbenzoic acid

C8H6BrClO2S — CID 91881657

IUPAC4-bromo-2-chloro-5-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)c(Cl)cc1Br
InChIInChI=1S/C8H6BrClO2S/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyMKXAXGYXOQOXNW-UHFFFAOYSA-N
MW281.56 g/mol
LogP3.52
Rot. Bonds2

About 4-bromo-2-chloro-5-methylsulfanylbenzoic acid

4-bromo-2-chloro-5-methylsulfanylbenzoic acid (PubChem CID 91881657) has the molecular formula C8H6BrClO2S and a molecular weight of 281.56 g/mol. Its IUPAC name is 4-bromo-2-chloro-5-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-chloro-5-methylsulfanylbenzoic acid
PubChem CID91881657
Molecular FormulaC8H6BrClO2S
Molecular Weight281.56 g/mol
Exact Mass279.90
IUPAC Name4-bromo-2-chloro-5-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)c(Cl)cc1Br
InChIInChI=1S/C8H6BrClO2S/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyMKXAXGYXOQOXNW-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
CID 91881656
2,5-dibromo-4-chlorobenzoic acid
CID 118497106
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2,3-dichloro-4-methylsulfanylbenzoic acid
CID 14745482
5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid
CID 142721146
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
2,4-dichloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 2473332
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
2-bromo-5-chloro-4-hydroxybenzoic acid
CID 131397859

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-5-methylsulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-chloro-5-methylsulfanylbenzoic acid (CID 91881657) is 4-bromo-2-chloro-5-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-chloro-5-methylsulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-chloro-5-methylsulfanylbenzoic acid is CSc1cc(C(=O)O)c(Cl)cc1Br.
What is the InChIKey of 4-bromo-2-chloro-5-methylsulfanylbenzoic acid?
The InChIKey is MKXAXGYXOQOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2S/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12).
What are the key properties of 4-bromo-2-chloro-5-methylsulfanylbenzoic acid?
4-bromo-2-chloro-5-methylsulfanylbenzoic acid has a molecular weight of 281.56 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-5-methylsulfanylbenzoic acid is sourced from PubChem (CID 91881657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).