5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid

C12H7BrClNO2S — CID 113451989

IUPAC5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(Sc2ccncc2Br)ccc1Cl
InChIInChI=1S/C12H7BrClNO2S/c13-9-6-15-4-3-11(9)18-7-1-2-10(14)8(5-7)12(16)17/h1-6H,(H,16,17)
InChIKeyFWHFODOOARGTAJ-UHFFFAOYSA-N
MW344.62 g/mol
LogP4.35
Rot. Bonds3

About 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid

5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid (PubChem CID 113451989) has the molecular formula C12H7BrClNO2S and a molecular weight of 344.62 g/mol. Its IUPAC name is 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
PubChem CID113451989
Molecular FormulaC12H7BrClNO2S
Molecular Weight344.62 g/mol
Exact Mass342.91
IUPAC Name5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(Sc2ccncc2Br)ccc1Cl
InChIInChI=1S/C12H7BrClNO2S/c13-9-6-15-4-3-11(9)18-7-1-2-10(14)8(5-7)12(16)17/h1-6H,(H,16,17)
InChIKeyFWHFODOOARGTAJ-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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid (CID 113451989) is 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid is O=C(O)c1cc(Sc2ccncc2Br)ccc1Cl.
What is the InChIKey of 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid?
The InChIKey is FWHFODOOARGTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO2S/c13-9-6-15-4-3-11(9)18-7-1-2-10(14)8(5-7)12(16)17/h1-6H,(H,16,17).
What are the key properties of 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid?
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic 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 5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid is sourced from PubChem (CID 113451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).