(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C20H16Cl2F3N3O5S — CID 122443542

About (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122443542) has the molecular formula C20H16Cl2F3N3O5S and a molecular weight of 538.33 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 122443542
• Molecular Formula: C20H16Cl2F3N3O5S
• Molecular Weight: 538.33 g/mol
• Exact Mass: 537.01
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: O=S(c1ccc(Cl)c(Cl)c1)[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C20H16Cl2F3N3O5S/c21-10-2-1-9(5-11(10)22)34(32)20-19(31)17(18(30)15(7-29)33-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-,34?/m1/s1
• InChIKey: UOMXVCAZLNHYES-GJLRFVAKSA-N
• XLogP: 2.46
• TPSA: 117.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.33
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122443542) is (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

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

What is the InChIKey of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is UOMXVCAZLNHYES-GJLRFVAKSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O5S/c21-10-2-1-9(5-11(10)22)34(32)20-19(31)17(18(30)15(7-29)33-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-,34?/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 538.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122443542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).