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

C13H5Cl3F3NO3S — CID 177238988

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Sc2c(Cl)ccc(F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C13H5Cl3F3NO3S/c14-4-1-2-5(17)9(15)10(4)24-6-3-7(13(16,18)19)20-11(21)8(6)12(22)23/h1-3H,(H,20,21)(H,22,23)
InChIKeyOZMMZZVKJYYBIV-UHFFFAOYSA-N
MW418.61 g/mol
LogP4.96
Rot. Bonds4

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238988) has the molecular formula C13H5Cl3F3NO3S and a molecular weight of 418.61 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177238988
Molecular FormulaC13H5Cl3F3NO3S
Molecular Weight418.61 g/mol
Exact Mass416.90
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Sc2c(Cl)ccc(F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C13H5Cl3F3NO3S/c14-4-1-2-5(17)9(15)10(4)24-6-3-7(13(16,18)19)20-11(21)8(6)12(22)23/h1-3H,(H,20,21)(H,22,23)
InChIKeyOZMMZZVKJYYBIV-UHFFFAOYSA-N
XLogP4.96
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238988) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(Sc2c(Cl)ccc(F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is OZMMZZVKJYYBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3NO3S/c14-4-1-2-5(17)9(15)10(4)24-6-3-7(13(16,18)19)20-11(21)8(6)12(22)23/h1-3H,(H,20,21)(H,22,23).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 418.61 g/mol, XLogP of 4.96, 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-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).