1-azidododecane-1-sulfinate

C12H24N3O2S- — CID 174505372

IUPAC1-azidododecane-1-sulfinate
SMILESCCCCCCCCCCCC(N=[N+]=[N-])S(=O)[O-]
InChIInChI=1S/C12H25N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12(14-15-13)18(16)17/h12H,2-11H2,1H3,(H,16,17)/p-1
InChIKeyFMFHWIJMZQRQSX-UHFFFAOYSA-M
MW274.41 g/mol
LogP4.42
Rot. Bonds12

About 1-azidododecane-1-sulfinate

1-azidododecane-1-sulfinate (PubChem CID 174505372) has the molecular formula C12H24N3O2S- and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-azidododecane-1-sulfinate.

Molecular Properties

Compound Name1-azidododecane-1-sulfinate
PubChem CID174505372
Molecular FormulaC12H24N3O2S-
Molecular Weight274.41 g/mol
Exact Mass274.16
IUPAC Name1-azidododecane-1-sulfinate
SMILESCCCCCCCCCCCC(N=[N+]=[N-])S(=O)[O-]
InChIInChI=1S/C12H25N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12(14-15-13)18(16)17/h12H,2-11H2,1H3,(H,16,17)/p-1
InChIKeyFMFHWIJMZQRQSX-UHFFFAOYSA-M
XLogP4.42
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-azidododecane-1-sulfinic acid
CID 174505373
CID 174882897
CID 174882897
(2R)-2-azidohexadecane
CID 174670947
(2S)-2-azidononane
CID 102115708
6,7-diazidododecane
CID 122603304
heptane-2-sulfinate
CID 57081380
lithium;octane;sulfite
CID 122668940
1-azidooctadecyl formate
CID 18522841
hydrogen sulfite;trimethyl(octyl)phosphanium
CID 173242970
(2S)-2-azidoheptanoic acid
CID 122577491
2-methylicosane-1-sulfinate
CID 130296320
decan-3-yl sulfite
CID 57298469

Frequently Asked Questions

What is the IUPAC name of 1-azidododecane-1-sulfinate?
The IUPAC name of 1-azidododecane-1-sulfinate (CID 174505372) is 1-azidododecane-1-sulfinate.
What is the SMILES notation for 1-azidododecane-1-sulfinate?
The canonical SMILES for 1-azidododecane-1-sulfinate is CCCCCCCCCCCC(N=[N+]=[N-])S(=O)[O-].
What is the InChIKey of 1-azidododecane-1-sulfinate?
The InChIKey is FMFHWIJMZQRQSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12(14-15-13)18(16)17/h12H,2-11H2,1H3,(H,16,17)/p-1.
What are the key properties of 1-azidododecane-1-sulfinate?
1-azidododecane-1-sulfinate has a molecular weight of 274.41 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidododecane-1-sulfinate is sourced from PubChem (CID 174505372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).