1-azidododecane-1-sulfinic acid

C12H25N3O2S — CID 174505373

IUPAC1-azidododecane-1-sulfinic acid
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)
InChIKeyFMFHWIJMZQRQSX-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.77
Rot. Bonds12

About 1-azidododecane-1-sulfinic acid

1-azidododecane-1-sulfinic acid (PubChem CID 174505373) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-azidododecane-1-sulfinic acid.

Molecular Properties

Compound Name1-azidododecane-1-sulfinic acid
PubChem CID174505373
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-azidododecane-1-sulfinic acid
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)
InChIKeyFMFHWIJMZQRQSX-UHFFFAOYSA-N
XLogP4.77
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-sulfinate
CID 174505372
(2R)-2-azidohexadecane
CID 174670947
(2S)-2-azidononane
CID 102115708
6,7-diazidododecane
CID 122603304
decane-4-sulfinic acid
CID 57421684
(2S)-2-azidoheptanoic acid
CID 122577491
tridecane-6,8-disulfinic acid
CID 57035995
1-azidooctadecyl formate
CID 18522841
hydrogen sulfite;trimethyl(octyl)phosphanium
CID 173242970
CID 174882897
CID 174882897
(2S,3S,4R)-2-azidodecane-1,3,4-triol
CID 90749727
2-azidooctadecane-1,3,4-triol
CID 14017259

Frequently Asked Questions

What is the IUPAC name of 1-azidododecane-1-sulfinic acid?
The IUPAC name of 1-azidododecane-1-sulfinic acid (CID 174505373) is 1-azidododecane-1-sulfinic acid.
What is the SMILES notation for 1-azidododecane-1-sulfinic acid?
The canonical SMILES for 1-azidododecane-1-sulfinic acid is CCCCCCCCCCCC(N=[N+]=[N-])S(=O)O.
What is the InChIKey of 1-azidododecane-1-sulfinic acid?
The InChIKey is FMFHWIJMZQRQSX-UHFFFAOYSA-N. 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).
What are the key properties of 1-azidododecane-1-sulfinic acid?
1-azidododecane-1-sulfinic acid has a molecular weight of 275.42 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidododecane-1-sulfinic acid is sourced from PubChem (CID 174505373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).