6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride

C14H7Cl4F2NO3S — CID 177239293

IUPAC6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H7Cl4F2NO3S/c15-6-2-1-5(4-22)10(16)11(6)25-7-3-8(14(18,19)20)21-13(24)9(7)12(17)23/h1-3,22H,4H2,(H,21,24)
InChIKeyUABXCOILEZIRPD-UHFFFAOYSA-N
MW449.09 g/mol
LogP4.99
Rot. Bonds5

About 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride (PubChem CID 177239293) has the molecular formula C14H7Cl4F2NO3S and a molecular weight of 449.09 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride
PubChem CID177239293
Molecular FormulaC14H7Cl4F2NO3S
Molecular Weight449.09 g/mol
Exact Mass446.89
IUPAC Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H7Cl4F2NO3S/c15-6-2-1-5(4-22)10(16)11(6)25-7-3-8(14(18,19)20)21-13(24)9(7)12(17)23/h1-3,22H,4H2,(H,21,24)
InChIKeyUABXCOILEZIRPD-UHFFFAOYSA-N
XLogP4.99
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.09
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(methoxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238439
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238626
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238662
6-[Chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid
CID 177238708
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238969
methyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239709
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177238417
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzoic acid
CID 177239168
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
CID 177239443

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride (CID 177239293) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride is O=C(Cl)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride?
The InChIKey is UABXCOILEZIRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl4F2NO3S/c15-6-2-1-5(4-22)10(16)11(6)25-7-3-8(14(18,19)20)21-13(24)9(7)12(17)23/h1-3,22H,4H2,(H,21,24).
What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride?
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride has a molecular weight of 449.09 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl chloride is sourced from PubChem (CID 177239293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).