6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

C15H10Cl3F2NO3S — CID 177239263

About 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177239263) has the molecular formula C15H10Cl3F2NO3S and a molecular weight of 428.67 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 177239263
• Molecular Formula: C15H10Cl3F2NO3S
• Molecular Weight: 428.67 g/mol
• Exact Mass: 426.94
• IUPAC Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
• InChI: InChI=1S/C15H10Cl3F2NO3S/c1-2-6-3-4-7(16)12(11(6)17)25-8-5-9(15(18,19)20)21-13(22)10(8)14(23)24/h3-5H,2H2,1H3,(H,21,22)(H,23,24)
• InChIKey: DLGNXQQGGCCSHM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 70.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177239263) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl.

What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is DLGNXQQGGCCSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3F2NO3S/c1-2-6-3-4-7(16)12(11(6)17)25-8-5-9(15(18,19)20)21-13(22)10(8)14(23)24/h3-5H,2H2,1H3,(H,21,22)(H,23,24).

What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 428.67 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177239263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).