2-diazo-1-prop-2-enylsulfonylethanone

C5H6N2O3S — CID 174471980

IUPAC2-diazo-1-prop-2-enylsulfonylethanone
SMILESC=CCS(=O)(=O)C(=O)C=[N+]=[N-]
InChIInChI=1S/C5H6N2O3S/c1-2-3-11(9,10)5(8)4-7-6/h2,4H,1,3H2
InChIKeyARXFSDFDQRNRHY-UHFFFAOYSA-N
MW174.18 g/mol
LogP-0.59
Rot. Bonds3

About 2-diazo-1-prop-2-enylsulfonylethanone

2-diazo-1-prop-2-enylsulfonylethanone (PubChem CID 174471980) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2-diazo-1-prop-2-enylsulfonylethanone.

Molecular Properties

Compound Name2-diazo-1-prop-2-enylsulfonylethanone
PubChem CID174471980
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name2-diazo-1-prop-2-enylsulfonylethanone
SMILESC=CCS(=O)(=O)C(=O)C=[N+]=[N-]
InChIInChI=1S/C5H6N2O3S/c1-2-3-11(9,10)5(8)4-7-6/h2,4H,1,3H2
InChIKeyARXFSDFDQRNRHY-UHFFFAOYSA-N
XLogP-0.59
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-prop-2-enylsulfonylethanone?
The IUPAC name of 2-diazo-1-prop-2-enylsulfonylethanone (CID 174471980) is 2-diazo-1-prop-2-enylsulfonylethanone.
What is the SMILES notation for 2-diazo-1-prop-2-enylsulfonylethanone?
The canonical SMILES for 2-diazo-1-prop-2-enylsulfonylethanone is C=CCS(=O)(=O)C(=O)C=[N+]=[N-].
What is the InChIKey of 2-diazo-1-prop-2-enylsulfonylethanone?
The InChIKey is ARXFSDFDQRNRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c1-2-3-11(9,10)5(8)4-7-6/h2,4H,1,3H2.
What are the key properties of 2-diazo-1-prop-2-enylsulfonylethanone?
2-diazo-1-prop-2-enylsulfonylethanone has a molecular weight of 174.18 g/mol, XLogP of -0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-prop-2-enylsulfonylethanone is sourced from PubChem (CID 174471980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).