4-(2-azidoethylsulfonyl)oxane

C7H13N3O3S — CID 62989782

IUPAC4-(2-azidoethylsulfonyl)oxane
SMILES[N-]=[N+]=NCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C7H13N3O3S/c8-10-9-3-6-14(11,12)7-1-4-13-5-2-7/h7H,1-6H2
InChIKeyPEFWASLBXRHLBW-UHFFFAOYSA-N
MW219.27 g/mol
LogP0.89
Rot. Bonds4

About 4-(2-azidoethylsulfonyl)oxane

4-(2-azidoethylsulfonyl)oxane (PubChem CID 62989782) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(2-azidoethylsulfonyl)oxane.

Molecular Properties

Compound Name4-(2-azidoethylsulfonyl)oxane
PubChem CID62989782
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name4-(2-azidoethylsulfonyl)oxane
SMILES[N-]=[N+]=NCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C7H13N3O3S/c8-10-9-3-6-14(11,12)7-1-4-13-5-2-7/h7H,1-6H2
InChIKeyPEFWASLBXRHLBW-UHFFFAOYSA-N
XLogP0.89
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Related Compounds

2-((Tetrahydro-2H-pyran-4-yl)sulfonyl)ethan-1-amine
CID 62994806
4-(2-Azidoethylsulfanyl)oxane
CID 62989429
4-(3-Azidopropylsulfonyl)oxane
CID 62989781
4-(2-Azidoethylsulfinyl)oxane
CID 62989783
4-(3-Azidopropylsulfinyl)oxane
CID 62989968
2-(2-Azidoethylsulfonylmethyl)oxolane
CID 106495361
2-(3-Azidopropylsulfonylmethyl)oxolane
CID 106495362
2-(Oxan-3-ylsulfonyl)ethanamine
CID 107138169
3-(2-Azidoethylsulfonyl)-2-methyloxolane
CID 107754203

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethylsulfonyl)oxane?
The IUPAC name of 4-(2-azidoethylsulfonyl)oxane (CID 62989782) is 4-(2-azidoethylsulfonyl)oxane.
What is the SMILES notation for 4-(2-azidoethylsulfonyl)oxane?
The canonical SMILES for 4-(2-azidoethylsulfonyl)oxane is [N-]=[N+]=NCCS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-(2-azidoethylsulfonyl)oxane?
The InChIKey is PEFWASLBXRHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c8-10-9-3-6-14(11,12)7-1-4-13-5-2-7/h7H,1-6H2.
What are the key properties of 4-(2-azidoethylsulfonyl)oxane?
4-(2-azidoethylsulfonyl)oxane has a molecular weight of 219.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethylsulfonyl)oxane is sourced from PubChem (CID 62989782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).