2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid

C14H13NO4S2 — CID 43453329

IUPAC2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(Sc2ncccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S2/c1-2-21(18,19)11-7-5-10(6-8-11)20-13-12(14(16)17)4-3-9-15-13/h3-9H,2H2,1H3,(H,16,17)
InChIKeyQJGVPSIPYUMZSO-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.72
Rot. Bonds5

About 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid

2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 43453329) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID43453329
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(Sc2ncccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S2/c1-2-21(18,19)11-7-5-10(6-8-11)20-13-12(14(16)17)4-3-9-15-13/h3-9H,2H2,1H3,(H,16,17)
InChIKeyQJGVPSIPYUMZSO-UHFFFAOYSA-N
XLogP2.72
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-(propyldisulfanyl)pyridine-3-carboxylic acid
CID 86193847
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
N-butan-2-yl-2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 4784859
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
2-pyridazin-3-ylsulfanylpyridine-3-carboxylic acid
CID 62482824
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid
CID 114598476
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 60702126

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid (CID 43453329) is 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid is CCS(=O)(=O)c1ccc(Sc2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is QJGVPSIPYUMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-2-21(18,19)11-7-5-10(6-8-11)20-13-12(14(16)17)4-3-9-15-13/h3-9H,2H2,1H3,(H,16,17).
What are the key properties of 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 43453329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).