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

C22H18Cl2F3N3O6S — CID 138544717

IUPAC2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid
SMILESO=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]1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2F3N3O6S/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(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
InChIKeyRROCGPVSGSQEET-WIXLDOGYSA-N
MW580.37 g/mol
LogP3.55
Rot. Bonds8

About 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-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)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid (PubChem CID 138544717) has the molecular formula C22H18Cl2F3N3O6S and a molecular weight of 580.37 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid
PubChem CID138544717
Molecular FormulaC22H18Cl2F3N3O6S
Molecular Weight580.37 g/mol
Exact Mass579.02
IUPAC Name2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid
SMILESO=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]1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2F3N3O6S/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(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
InChIKeyRROCGPVSGSQEET-WIXLDOGYSA-N
XLogP3.55
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.37
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-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)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid (CID 138544717) is 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-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)sulfanyl-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)sulfanyl-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]1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid?
The InChIKey is RROCGPVSGSQEET-WIXLDOGYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O6S/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(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)sulfanyl-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)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid has a molecular weight of 580.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 138544717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).