4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid

C13H9FN2O4S — CID 83270092

IUPAC4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cnc(Sc2cc(C(=O)O)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O4S/c1-7-6-15-12(5-10(7)16(19)20)21-11-4-8(13(17)18)2-3-9(11)14/h2-6H,1H3,(H,17,18)
InChIKeyNUHCAJXACUIQEH-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.29
Rot. Bonds4

About 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid

4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 83270092) has the molecular formula C13H9FN2O4S and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID83270092
Molecular FormulaC13H9FN2O4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Name4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cnc(Sc2cc(C(=O)O)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O4S/c1-7-6-15-12(5-10(7)16(19)20)21-11-4-8(13(17)18)2-3-9(11)14/h2-6H,1H3,(H,17,18)
InChIKeyNUHCAJXACUIQEH-UHFFFAOYSA-N
XLogP3.29
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
CID 66086564
4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
CID 83259628
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 66078534
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109
3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557256
6-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 114416376
3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
CID 80557126
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid (CID 83270092) is 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid is Cc1cnc(Sc2cc(C(=O)O)ccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is NUHCAJXACUIQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4S/c1-7-6-15-12(5-10(7)16(19)20)21-11-4-8(13(17)18)2-3-9(11)14/h2-6H,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid?
4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 308.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 83270092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).