4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid

C12H7BrFNO2S — CID 113298491

IUPAC4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccc(F)cn1
InChIInChI=1S/C12H7BrFNO2S/c13-7-1-3-9(12(16)17)10(5-7)18-11-4-2-8(14)6-15-11/h1-6H,(H,16,17)
InChIKeyJEXWODPVRSTPQZ-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.83
Rot. Bonds3

About 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid

4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 113298491) has the molecular formula C12H7BrFNO2S and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID113298491
Molecular FormulaC12H7BrFNO2S
Molecular Weight328.16 g/mol
Exact Mass326.94
IUPAC Name4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ccc(F)cn1
InChIInChI=1S/C12H7BrFNO2S/c13-7-1-3-9(12(16)17)10(5-7)18-11-4-2-8(14)6-15-11/h1-6H,(H,16,17)
InChIKeyJEXWODPVRSTPQZ-UHFFFAOYSA-N
XLogP3.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 82972470
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
CID 115382335
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
7-bromo-2-(5-fluoro-2-pyridinyl)quinoline-4-carboxylic acid
CID 83118689
4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 61311578
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
4-bromo-2-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638178
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid (CID 113298491) is 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1Sc1ccc(F)cn1.
What is the InChIKey of 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is JEXWODPVRSTPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFNO2S/c13-7-1-3-9(12(16)17)10(5-7)18-11-4-2-8(14)6-15-11/h1-6H,(H,16,17).
What are the key properties of 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 328.16 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 113298491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).