(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C34H29N2O8PS — CID 57188267

About (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 57188267) has the molecular formula C34H29N2O8PS and a molecular weight of 656.65 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 57188267
• Molecular Formula: C34H29N2O8PS
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.14
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: CC(=O)OCC(=O)SC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H29N2O8PS/c1-24(37)43-23-32(39)46-31-21-30(38)35(31)33(34(40)44-22-25-17-19-26(20-18-25)36(41)42)45(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,31H,21-23H2,1H3
• InChIKey: SAWGKCJPVMNMJC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 133.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 57188267) is (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is CC(=O)OCC(=O)SC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is SAWGKCJPVMNMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N2O8PS/c1-24(37)43-23-32(39)46-31-21-30(38)35(31)33(34(40)44-22-25-17-19-26(20-18-25)36(41)42)45(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,31H,21-23H2,1H3.

What are the key properties of (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 656.65 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 57188267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).