2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid

C22H18Cl3F2N3O6S — CID 163984257

About 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid

2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid (PubChem CID 163984257) has the molecular formula C22H18Cl3F2N3O6S and a molecular weight of 596.82 g/mol. Its IUPAC name is 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid
• PubChem CID: 163984257
• Molecular Formula: C22H18Cl3F2N3O6S
• Molecular Weight: 596.82 g/mol
• Exact Mass: 594.99
• IUPAC Name: 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid
• SMILES: O=C(O)COC1C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl3F2N3O6S/c23-11-2-1-10(5-12(11)24)37-22-21(35-8-17(32)33)19(20(34)16(7-31)36-22)30-6-15(28-29-30)9-3-13(26)18(25)14(27)4-9/h1-6,16,19-22,31,34H,7-8H2,(H,32,33)/t16?,19?,20-,21?,22+/m0/s1
• InChIKey: TUXKLMOESGFKOC-GSHPZLNTSA-N
• XLogP: 4.06
• TPSA: 126.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid?

The IUPAC name of 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid (CID 163984257) is 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid?

The canonical SMILES for 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid is O=C(O)COC1C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid?

The InChIKey is TUXKLMOESGFKOC-GSHPZLNTSA-N. The full InChI is InChI=1S/C22H18Cl3F2N3O6S/c23-11-2-1-10(5-12(11)24)37-22-21(35-8-17(32)33)19(20(34)16(7-31)36-22)30-6-15(28-29-30)9-3-13(26)18(25)14(27)4-9/h1-6,16,19-22,31,34H,7-8H2,(H,32,33)/t16?,19?,20-,21?,22+/m0/s1.

What are the key properties of 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid?

2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid has a molecular weight of 596.82 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 163984257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).