4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid

C12H7BrClNO2S — CID 113298489

IUPAC4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccncc1Cl
InChIInChI=1S/C12H7BrClNO2S/c13-7-1-2-8(12(16)17)11(5-7)18-10-3-4-15-6-9(10)14/h1-6H,(H,16,17)
InChIKeyQOOCZBRAUOWWQR-UHFFFAOYSA-N
MW344.62 g/mol
LogP4.35
Rot. Bonds3

About 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid

4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid (PubChem CID 113298489) has the molecular formula C12H7BrClNO2S and a molecular weight of 344.62 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
PubChem CID113298489
Molecular FormulaC12H7BrClNO2S
Molecular Weight344.62 g/mol
Exact Mass342.91
IUPAC Name4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccncc1Cl
InChIInChI=1S/C12H7BrClNO2S/c13-7-1-2-8(12(16)17)11(5-7)18-10-3-4-15-6-9(10)14/h1-6H,(H,16,17)
InChIKeyQOOCZBRAUOWWQR-UHFFFAOYSA-N
XLogP4.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
CID 115382334
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
5-bromo-2-[(3-chloro-4-pyridinyl)oxy]benzoic acid
CID 113434920
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
CID 104776612
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
5-bromo-2-[(3-chloropyridine-4-carbonyl)amino]benzoic acid
CID 66464767
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
CID 115382265

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid (CID 113298489) is 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1Sc1ccncc1Cl.
What is the InChIKey of 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is QOOCZBRAUOWWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO2S/c13-7-1-2-8(12(16)17)11(5-7)18-10-3-4-15-6-9(10)14/h1-6H,(H,16,17).
What are the key properties of 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid?
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 344.62 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 113298489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).