2-azidoethyl decane-1-sulfonate

C12H25N3O3S — CID 44625994

IUPAC2-azidoethyl decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C12H25N3O3S/c1-2-3-4-5-6-7-8-9-12-19(16,17)18-11-10-14-15-13/h2-12H2,1H3
InChIKeyXUWFWEADPIUVNP-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.78
Rot. Bonds13

About 2-azidoethyl decane-1-sulfonate

2-azidoethyl decane-1-sulfonate (PubChem CID 44625994) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-azidoethyl decane-1-sulfonate.

Molecular Properties

Compound Name2-azidoethyl decane-1-sulfonate
PubChem CID44625994
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name2-azidoethyl decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C12H25N3O3S/c1-2-3-4-5-6-7-8-9-12-19(16,17)18-11-10-14-15-13/h2-12H2,1H3
InChIKeyXUWFWEADPIUVNP-UHFFFAOYSA-N
XLogP3.78
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
butyl pentane-1-sulfonate
CID 87956203
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 12-fluorododecane-1-sulfonate
CID 175529335

Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl decane-1-sulfonate?
The IUPAC name of 2-azidoethyl decane-1-sulfonate (CID 44625994) is 2-azidoethyl decane-1-sulfonate.
What is the SMILES notation for 2-azidoethyl decane-1-sulfonate?
The canonical SMILES for 2-azidoethyl decane-1-sulfonate is CCCCCCCCCCS(=O)(=O)OCCN=[N+]=[N-].
What is the InChIKey of 2-azidoethyl decane-1-sulfonate?
The InChIKey is XUWFWEADPIUVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-2-3-4-5-6-7-8-9-12-19(16,17)18-11-10-14-15-13/h2-12H2,1H3.
What are the key properties of 2-azidoethyl decane-1-sulfonate?
2-azidoethyl decane-1-sulfonate has a molecular weight of 291.42 g/mol, XLogP of 3.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl decane-1-sulfonate is sourced from PubChem (CID 44625994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).