2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid

C14H6Cl3F2NO4S — CID 177239168

IUPAC2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
SMILESO=Cc1c(Sc2c(Cl)ccc(C(=O)O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H6Cl3F2NO4S/c15-7-2-1-5(13(23)24)10(16)11(7)25-8-3-9(14(17,18)19)20-12(22)6(8)4-21/h1-4H,(H,20,22)(H,23,24)
InChIKeyOGXLJXXPEKYVKB-UHFFFAOYSA-N
MW428.63 g/mol
LogP4.63
Rot. Bonds5

About 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid

2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid (PubChem CID 177239168) has the molecular formula C14H6Cl3F2NO4S and a molecular weight of 428.63 g/mol. Its IUPAC name is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
PubChem CID177239168
Molecular FormulaC14H6Cl3F2NO4S
Molecular Weight428.63 g/mol
Exact Mass426.91
IUPAC Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
SMILESO=Cc1c(Sc2c(Cl)ccc(C(=O)O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H6Cl3F2NO4S/c15-7-2-1-5(13(23)24)10(16)11(7)25-8-3-9(14(17,18)19)20-12(22)6(8)4-21/h1-4H,(H,20,22)(H,23,24)
InChIKeyOGXLJXXPEKYVKB-UHFFFAOYSA-N
XLogP4.63
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238439
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238626
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238644
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238969
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239268
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride
CID 177239293
methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239709
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177238417
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
CID 177239443

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
The IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid (CID 177239168) is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid is O=Cc1c(Sc2c(Cl)ccc(C(=O)O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
The InChIKey is OGXLJXXPEKYVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3F2NO4S/c15-7-2-1-5(13(23)24)10(16)11(7)25-8-3-9(14(17,18)19)20-12(22)6(8)4-21/h1-4H,(H,20,22)(H,23,24).
What are the key properties of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid?
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid has a molecular weight of 428.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 177239168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).