[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid

C22H23Cl2N2O6PS — CID 143072739

About [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid

[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid (PubChem CID 143072739) has the molecular formula C22H23Cl2N2O6PS and a molecular weight of 545.38 g/mol. Its IUPAC name is [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid
• PubChem CID: 143072739
• Molecular Formula: C22H23Cl2N2O6PS
• Molecular Weight: 545.38 g/mol
• Exact Mass: 544.04
• IUPAC Name: [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid
• SMILES: CC(C)c1nc(COC=O)n(Cc2ccc(OCP(=O)(O)O)cc2)c1Sc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H23Cl2N2O6PS/c1-14(2)21-22(34-19-8-16(23)7-17(24)9-19)26(20(25-21)11-31-12-27)10-15-3-5-18(6-4-15)32-13-33(28,29)30/h3-9,12,14H,10-11,13H2,1-2H3,(H2,28,29,30)
• InChIKey: NYKKTVCUDKCZOS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 110.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.38
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?

The IUPAC name of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid (CID 143072739) is [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid.

What is the SMILES notation for [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?

The canonical SMILES for [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid is CC(C)c1nc(COC=O)n(Cc2ccc(OCP(=O)(O)O)cc2)c1Sc1cc(Cl)cc(Cl)c1.

What is the InChIKey of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?

The InChIKey is NYKKTVCUDKCZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N2O6PS/c1-14(2)21-22(34-19-8-16(23)7-17(24)9-19)26(20(25-21)11-31-12-27)10-15-3-5-18(6-4-15)32-13-33(28,29)30/h3-9,12,14H,10-11,13H2,1-2H3,(H2,28,29,30).

What are the key properties of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?

[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid has a molecular weight of 545.38 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 143072739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).