6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid

C12H6FIN2O4S — CID 66086564

IUPAC6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2cc(F)c(I)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C12H6FIN2O4S/c13-7-3-10(9(16(19)20)4-8(7)14)21-11-2-1-6(5-15-11)12(17)18/h1-5H,(H,17,18)
InChIKeyCPKAVMUSLJYXMD-UHFFFAOYSA-N
MW420.16 g/mol
LogP3.58
Rot. Bonds4

About 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid

6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 66086564) has the molecular formula C12H6FIN2O4S and a molecular weight of 420.16 g/mol. Its IUPAC name is 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID66086564
Molecular FormulaC12H6FIN2O4S
Molecular Weight420.16 g/mol
Exact Mass419.91
IUPAC Name6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2cc(F)c(I)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C12H6FIN2O4S/c13-7-3-10(9(16(19)20)4-8(7)14)21-11-2-1-6(5-15-11)12(17)18/h1-5H,(H,17,18)
InChIKeyCPKAVMUSLJYXMD-UHFFFAOYSA-N
XLogP3.58
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylbenzoic acid
CID 66086566
4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 83270092
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 66078534
6-[(6-nitro-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 61305001
6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103519064
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470142
4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid
CID 66102449
4-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylbenzoic acid
CID 66110455
2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
CID 104700228
6-(4-fluoro-2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 117032188
6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
CID 29035627

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid (CID 66086564) is 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1ccc(Sc2cc(F)c(I)cc2[N+](=O)[O-])nc1.
What is the InChIKey of 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is CPKAVMUSLJYXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FIN2O4S/c13-7-3-10(9(16(19)20)4-8(7)14)21-11-2-1-6(5-15-11)12(17)18/h1-5H,(H,17,18).
What are the key properties of 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid?
6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 420.16 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 66086564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).