butyl 2-(benzenesulfonyl)-2-diazoacetate

C12H14N2O4S — CID 139981709

IUPACbutyl 2-(benzenesulfonyl)-2-diazoacetate
SMILESCCCCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O4S/c1-2-3-9-18-12(15)11(14-13)19(16,17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyPVXRVSIRUAVTAH-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.43
Rot. Bonds4

About butyl 2-(benzenesulfonyl)-2-diazoacetate

butyl 2-(benzenesulfonyl)-2-diazoacetate (PubChem CID 139981709) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is butyl 2-(benzenesulfonyl)-2-diazoacetate.

Molecular Properties

Compound Namebutyl 2-(benzenesulfonyl)-2-diazoacetate
PubChem CID139981709
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Namebutyl 2-(benzenesulfonyl)-2-diazoacetate
SMILESCCCCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O4S/c1-2-3-9-18-12(15)11(14-13)19(16,17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyPVXRVSIRUAVTAH-UHFFFAOYSA-N
XLogP1.43
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(benzenesulfonyl)-2-diazoacetate?
The IUPAC name of butyl 2-(benzenesulfonyl)-2-diazoacetate (CID 139981709) is butyl 2-(benzenesulfonyl)-2-diazoacetate.
What is the SMILES notation for butyl 2-(benzenesulfonyl)-2-diazoacetate?
The canonical SMILES for butyl 2-(benzenesulfonyl)-2-diazoacetate is CCCCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of butyl 2-(benzenesulfonyl)-2-diazoacetate?
The InChIKey is PVXRVSIRUAVTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-3-9-18-12(15)11(14-13)19(16,17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of butyl 2-(benzenesulfonyl)-2-diazoacetate?
butyl 2-(benzenesulfonyl)-2-diazoacetate has a molecular weight of 282.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(benzenesulfonyl)-2-diazoacetate is sourced from PubChem (CID 139981709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).