3-azidopropanoyl sulfite

C3H4N3O4S- — CID 174986930

IUPAC3-azidopropanoyl sulfite
SMILES[N-]=[N+]=NCCC(=O)OS(=O)[O-]
InChIInChI=1S/C3H5N3O4S/c4-6-5-2-1-3(7)10-11(8)9/h1-2H2,(H,8,9)/p-1
InChIKeyHYISYXABSABMFY-UHFFFAOYSA-M
MW178.15 g/mol
LogP0.02
Rot. Bonds4

About 3-azidopropanoyl sulfite

3-azidopropanoyl sulfite (PubChem CID 174986930) has the molecular formula C3H4N3O4S- and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-azidopropanoyl sulfite.

Molecular Properties

Compound Name3-azidopropanoyl sulfite
PubChem CID174986930
Molecular FormulaC3H4N3O4S-
Molecular Weight178.15 g/mol
Exact Mass177.99
IUPAC Name3-azidopropanoyl sulfite
SMILES[N-]=[N+]=NCCC(=O)OS(=O)[O-]
InChIInChI=1S/C3H5N3O4S/c4-6-5-2-1-3(7)10-11(8)9/h1-2H2,(H,8,9)/p-1
InChIKeyHYISYXABSABMFY-UHFFFAOYSA-M
XLogP0.02
TPSA115.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

CID 162458828
CID 162458828
3-azidopropane-1-sulfinate
CID 152765724
4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butan-2-one
CID 170113917
bis(azidomethyl) pentanedioate
CID 118634110
[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
CID 102393083
4-azidobutanoyl chloride
CID 11105514
1-azido-4,5,6,7-tetrahydroxyoctan-3-one
CID 175461234
methyl 12-azido-3-oxododecanoate
CID 166511245
6-(2,5-dioxopyrrol-1-yl)hexanoyl sulfite
CID 174655893
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078450
3-(2-azidoethylamino)propanamide
CID 89151480

Frequently Asked Questions

What is the IUPAC name of 3-azidopropanoyl sulfite?
The IUPAC name of 3-azidopropanoyl sulfite (CID 174986930) is 3-azidopropanoyl sulfite.
What is the SMILES notation for 3-azidopropanoyl sulfite?
The canonical SMILES for 3-azidopropanoyl sulfite is [N-]=[N+]=NCCC(=O)OS(=O)[O-].
What is the InChIKey of 3-azidopropanoyl sulfite?
The InChIKey is HYISYXABSABMFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5N3O4S/c4-6-5-2-1-3(7)10-11(8)9/h1-2H2,(H,8,9)/p-1.
What are the key properties of 3-azidopropanoyl sulfite?
3-azidopropanoyl sulfite has a molecular weight of 178.15 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropanoyl sulfite is sourced from PubChem (CID 174986930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).