[(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium

C27H27F3N4O5PS+ — CID 173269505

About [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium

[(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium (PubChem CID 173269505) has the molecular formula C27H27F3N4O5PS+ and a molecular weight of 607.57 g/mol. Its IUPAC name is [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium
• PubChem CID: 173269505
• Molecular Formula: C27H27F3N4O5PS+
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.14
• IUPAC Name: [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium
• SMILES: C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@](Cn1cncn1)(c1ccc(F)cc1F)[P+](O)(O)O
• InChI: InChI=1S/C27H27F3N4O5PS/c1-18(27(40(35,36)37,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)41-22-13-38-26(39-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35-37H,13-15H2,1H3/q+1/t18-,22?,26?,27-/m1/s1
• InChIKey: RSXYUEMGLCTKKT-CXPLVSQOSA-N
• XLogP: 4.33
• TPSA: 133.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium?

The IUPAC name of [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium (CID 173269505) is [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium.

What is the SMILES notation for [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium?

The canonical SMILES for [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium is C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@](Cn1cncn1)(c1ccc(F)cc1F)[P+](O)(O)O.

What is the InChIKey of [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium?

The InChIKey is RSXYUEMGLCTKKT-CXPLVSQOSA-N. The full InChI is InChI=1S/C27H27F3N4O5PS/c1-18(27(40(35,36)37,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)41-22-13-38-26(39-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35-37H,13-15H2,1H3/q+1/t18-,22?,26?,27-/m1/s1.

What are the key properties of [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium?

[(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium has a molecular weight of 607.57 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-trihydroxyphosphanium is sourced from PubChem (CID 173269505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).