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

C14H8Cl3F2NO3S — CID 177239077

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177239077) has the molecular formula C14H8Cl3F2NO3S and a molecular weight of 414.64 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 177239077
• Molecular Formula: C14H8Cl3F2NO3S
• Molecular Weight: 414.64 g/mol
• Exact Mass: 412.93
• IUPAC Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
• InChI: InChI=1S/C14H8Cl3F2NO3S/c1-5-2-3-6(15)11(10(5)16)24-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23)
• InChIKey: ZTUOWCMZURVWKB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 70.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.64
LogP ≤ 5	5.13
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-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177239077) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is Cc1ccc(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-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is ZTUOWCMZURVWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO3S/c1-5-2-3-6(15)11(10(5)16)24-7-4-8(14(17,18)19)20-12(21)9(7)13(22)23/h2-4H,1H3,(H,20,21)(H,22,23).

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 414.64 g/mol, XLogP of 5.13, 4 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-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177239077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).