6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

C15H8Cl3F2NO2S — CID 177238721

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESC=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C15H8Cl3F2NO2S/c1-2-7-3-4-9(16)13(12(7)17)24-10-5-11(15(18,19)20)21-14(23)8(10)6-22/h2-6H,1H2,(H,21,23)
InChIKeyHHRCJVNOQDTNTC-UHFFFAOYSA-N
MW410.66 g/mol
LogP5.58
Rot. Bonds5

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177238721) has the molecular formula C15H8Cl3F2NO2S and a molecular weight of 410.66 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177238721
Molecular FormulaC15H8Cl3F2NO2S
Molecular Weight410.66 g/mol
Exact Mass408.93
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESC=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C15H8Cl3F2NO2S/c1-2-7-3-4-9(16)13(12(7)17)24-10-5-11(15(18,19)20)21-14(23)8(10)6-22/h2-6H,1H2,(H,21,23)
InChIKeyHHRCJVNOQDTNTC-UHFFFAOYSA-N
XLogP5.58
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (CID 177238721) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is C=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is HHRCJVNOQDTNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3F2NO2S/c1-2-7-3-4-9(16)13(12(7)17)24-10-5-11(15(18,19)20)21-14(23)8(10)6-22/h2-6H,1H2,(H,21,23).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 410.66 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 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-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177238721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).