6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid

C14H10Cl3F2NO4S — CID 177238708

About 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid (PubChem CID 177238708) has the molecular formula C14H10Cl3F2NO4S and a molecular weight of 432.66 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid
• PubChem CID: 177238708
• Molecular Formula: C14H10Cl3F2NO4S
• Molecular Weight: 432.66 g/mol
• Exact Mass: 430.94
• IUPAC Name: 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid
• SMILES: O=C(O)C1=C(Sc2c(Cl)ccc(CO)c2Cl)C=C(C(F)(F)Cl)NC1O
• InChI: InChI=1S/C14H10Cl3F2NO4S/c15-6-2-1-5(4-21)10(16)11(6)25-7-3-8(14(17,18)19)20-12(22)9(7)13(23)24/h1-3,12,20-22H,4H2,(H,23,24)
• InChIKey: OCPGZMFADTYXLT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid (CID 177238708) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid is O=C(O)C1=C(Sc2c(Cl)ccc(CO)c2Cl)C=C(C(F)(F)Cl)NC1O.

What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid?

The InChIKey is OCPGZMFADTYXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F2NO4S/c15-6-2-1-5(4-21)10(16)11(6)25-7-3-8(14(17,18)19)20-12(22)9(7)13(23)24/h1-3,12,20-22H,4H2,(H,23,24).

What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid?

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-hydroxy-1,2-dihydropyridine-3-carboxylic acid has a molecular weight of 432.66 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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-hydroxy-1,2-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 177238708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).