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

C16H10Cl3F2NO3S — CID 177238659

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238659) has the molecular formula C16H10Cl3F2NO3S and a molecular weight of 440.68 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 177238659
• Molecular Formula: C16H10Cl3F2NO3S
• Molecular Weight: 440.68 g/mol
• Exact Mass: 438.94
• IUPAC Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: O=C(O)c1c(Sc2c(Cl)ccc(C3CC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C16H10Cl3F2NO3S/c17-8-4-3-7(6-1-2-6)12(18)13(8)26-9-5-10(16(19,20)21)22-14(23)11(9)15(24)25/h3-6H,1-2H2,(H,22,23)(H,24,25)
• InChIKey: AYYVKQJNJWIZLE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.68
LogP ≤ 5	5.70
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-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238659) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(Sc2c(Cl)ccc(C3CC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.

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

The InChIKey is AYYVKQJNJWIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F2NO3S/c17-8-4-3-7(6-1-2-6)12(18)13(8)26-9-5-10(16(19,20)21)22-14(23)11(9)15(24)25/h3-6H,1-2H2,(H,22,23)(H,24,25).

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 440.68 g/mol, XLogP of 5.70, 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-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).