2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate

C22H36N4O12S — CID 138731853

About 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate

2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate (PubChem CID 138731853) has the molecular formula C22H36N4O12S and a molecular weight of 580.61 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
• PubChem CID: 138731853
• Molecular Formula: C22H36N4O12S
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.21
• IUPAC Name: 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H36N4O12S/c23-25-24-5-6-31-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-39(29,30)22-3-1-21(2-4-22)26(27)28/h1-4H,5-20H2
• InChIKey: BYAJPGBNBBKTMS-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 199.88 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate (CID 138731853) is 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate is [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate?

The InChIKey is BYAJPGBNBBKTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O12S/c23-25-24-5-6-31-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-39(29,30)22-3-1-21(2-4-22)26(27)28/h1-4H,5-20H2.

What are the key properties of 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate?

2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate has a molecular weight of 580.61 g/mol, XLogP of 1.73, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 138731853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).