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

C12H6Br2FNO2S — CID 107540869

IUPAC2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2ncccc2Br)c(F)c1Br
InChIInChI=1S/C12H6Br2FNO2S/c13-7-2-1-5-16-11(7)19-8-4-3-6(12(17)18)9(14)10(8)15/h1-5H,(H,17,18)
InChIKeyLZMBTKORZWXIRL-UHFFFAOYSA-N
MW407.06 g/mol
LogP4.60
Rot. Bonds3

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

2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 107540869) has the molecular formula C12H6Br2FNO2S and a molecular weight of 407.06 g/mol. Its IUPAC name is 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
PubChem CID107540869
Molecular FormulaC12H6Br2FNO2S
Molecular Weight407.06 g/mol
Exact Mass404.85
IUPAC Name2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Sc2ncccc2Br)c(F)c1Br
InChIInChI=1S/C12H6Br2FNO2S/c13-7-2-1-5-16-11(7)19-8-4-3-6(12(17)18)9(14)10(8)15/h1-5H,(H,17,18)
InChIKeyLZMBTKORZWXIRL-UHFFFAOYSA-N
XLogP4.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 107540893
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride
CID 175602630
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973824
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540891
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid (CID 107540869) is 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid is O=C(O)c1ccc(Sc2ncccc2Br)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is LZMBTKORZWXIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2FNO2S/c13-7-2-1-5-16-11(7)19-8-4-3-6(12(17)18)9(14)10(8)15/h1-5H,(H,17,18).
What are the key properties of 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid?
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 407.06 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 107540869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).