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

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

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238662) has the molecular formula C16H10Cl3F2NO4S and a molecular weight of 456.68 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name	6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID	177238662
Molecular Formula	C16H10Cl3F2NO4S
Molecular Weight	456.68 g/mol
Exact Mass	454.94
IUPAC Name	6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILES	O=C(O)c1c(Sc2c(Cl)ccc(C3COC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChI	InChI=1S/C16H10Cl3F2NO4S/c17-8-2-1-7(6-4-26-5-6)12(18)13(8)27-9-3-10(16(19,20)21)22-14(23)11(9)15(24)25/h1-3,6H,4-5H2,(H,22,23)(H,24,25)
InChIKey	AZCFIRZLFYTYNC-UHFFFAOYSA-N
XLogP	4.93
TPSA	79.39 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238662) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(Sc2c(Cl)ccc(C3COC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.

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

The InChIKey is AZCFIRZLFYTYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F2NO4S/c17-8-2-1-7(6-4-26-5-6)12(18)13(8)27-9-3-10(16(19,20)21)22-14(23)11(9)15(24)25/h1-3,6H,4-5H2,(H,22,23)(H,24,25).

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

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 456.68 g/mol, XLogP of 4.93, 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-(oxetan-3-yl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).