[1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate

C9H19N3O6S — CID 118384295

IUPAC[1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate
SMILESCCOCCOCCOCC(N=[N+]=[N-])OS(C)(=O)=O
InChIInChI=1S/C9H19N3O6S/c1-3-15-4-5-16-6-7-17-8-9(11-12-10)18-19(2,13)14/h9H,3-8H2,1-2H3
InChIKeyJICIEPFUKNHNEV-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.67
Rot. Bonds12

About [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate

[1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate (PubChem CID 118384295) has the molecular formula C9H19N3O6S and a molecular weight of 297.33 g/mol. Its IUPAC name is [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate.

Molecular Properties

Compound Name[1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate
PubChem CID118384295
Molecular FormulaC9H19N3O6S
Molecular Weight297.33 g/mol
Exact Mass297.10
IUPAC Name[1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate
SMILESCCOCCOCCOCC(N=[N+]=[N-])OS(C)(=O)=O
InChIInChI=1S/C9H19N3O6S/c1-3-15-4-5-16-6-7-17-8-9(11-12-10)18-19(2,13)14/h9H,3-8H2,1-2H3
InChIKeyJICIEPFUKNHNEV-UHFFFAOYSA-N
XLogP0.67
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate?
The IUPAC name of [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate (CID 118384295) is [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate.
What is the SMILES notation for [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate?
The canonical SMILES for [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate is CCOCCOCCOCC(N=[N+]=[N-])OS(C)(=O)=O.
What is the InChIKey of [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate?
The InChIKey is JICIEPFUKNHNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O6S/c1-3-15-4-5-16-6-7-17-8-9(11-12-10)18-19(2,13)14/h9H,3-8H2,1-2H3.
What are the key properties of [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate?
[1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate has a molecular weight of 297.33 g/mol, XLogP of 0.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azido-2-[2-(2-ethoxyethoxy)ethoxy]ethyl] methanesulfonate is sourced from PubChem (CID 118384295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).