2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid

C22H18Cl2F3N3O8S — CID 138544643

About 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid

2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid (PubChem CID 138544643) has the molecular formula C22H18Cl2F3N3O8S and a molecular weight of 612.37 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid
• PubChem CID: 138544643
• Molecular Formula: C22H18Cl2F3N3O8S
• Molecular Weight: 612.37 g/mol
• Exact Mass: 611.01
• IUPAC Name: 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid
• SMILES: O=C(O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl2F3N3O8S/c23-11-2-1-10(5-12(11)24)39(35,36)22-21(37-8-17(32)33)19(20(34)16(7-31)38-22)30-6-15(28-29-30)9-3-13(25)18(27)14(26)4-9/h1-6,16,19-22,31,34H,7-8H2,(H,32,33)/t16-,19+,20+,21-,22-/m1/s1
• InChIKey: VSMQNSXVMCAVDN-WIXLDOGYSA-N
• XLogP: 2.23
• TPSA: 161.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.37
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid (CID 138544643) is 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid.

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

The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid is O=C(O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is VSMQNSXVMCAVDN-WIXLDOGYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O8S/c23-11-2-1-10(5-12(11)24)39(35,36)22-21(37-8-17(32)33)19(20(34)16(7-31)38-22)30-6-15(28-29-30)9-3-13(25)18(27)14(26)4-9/h1-6,16,19-22,31,34H,7-8H2,(H,32,33)/t16-,19+,20+,21-,22-/m1/s1.

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

2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid has a molecular weight of 612.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfonyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 138544643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).