ethyl 2-(benzenesulfonyl)-2-diazoacetate

C10H10N2O4S — CID 4299393

IUPACethyl 2-(benzenesulfonyl)-2-diazoacetate
SMILESCCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O4S/c1-2-16-10(13)9(12-11)17(14,15)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyRSQCRWJSEMIDQR-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.65
Rot. Bonds2

About ethyl 2-(benzenesulfonyl)-2-diazoacetate

ethyl 2-(benzenesulfonyl)-2-diazoacetate (PubChem CID 4299393) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-diazoacetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-diazoacetate
PubChem CID4299393
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Nameethyl 2-(benzenesulfonyl)-2-diazoacetate
SMILESCCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O4S/c1-2-16-10(13)9(12-11)17(14,15)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyRSQCRWJSEMIDQR-UHFFFAOYSA-N
XLogP0.65
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-diazoacetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-diazoacetate (CID 4299393) is ethyl 2-(benzenesulfonyl)-2-diazoacetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-diazoacetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-diazoacetate is CCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-diazoacetate?
The InChIKey is RSQCRWJSEMIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-2-16-10(13)9(12-11)17(14,15)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-diazoacetate?
ethyl 2-(benzenesulfonyl)-2-diazoacetate has a molecular weight of 254.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-diazoacetate is sourced from PubChem (CID 4299393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).