1-(benzenesulfonyl)-1-diazohex-5-en-2-one

C12H12N2O3S — CID 71393263

IUPAC1-(benzenesulfonyl)-1-diazohex-5-en-2-one
SMILESC=CCCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N2O3S/c1-2-3-9-11(15)12(14-13)18(16,17)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyZBXKVZOTIJWESE-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.62
Rot. Bonds5

About 1-(benzenesulfonyl)-1-diazohex-5-en-2-one

1-(benzenesulfonyl)-1-diazohex-5-en-2-one (PubChem CID 71393263) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-diazohex-5-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-diazohex-5-en-2-one
PubChem CID71393263
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1-(benzenesulfonyl)-1-diazohex-5-en-2-one
SMILESC=CCCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N2O3S/c1-2-3-9-11(15)12(14-13)18(16,17)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyZBXKVZOTIJWESE-UHFFFAOYSA-N
XLogP1.62
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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 1-(benzenesulfonyl)-1-diazohex-5-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-diazohex-5-en-2-one (CID 71393263) is 1-(benzenesulfonyl)-1-diazohex-5-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-diazohex-5-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-diazohex-5-en-2-one is C=CCCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-diazohex-5-en-2-one?
The InChIKey is ZBXKVZOTIJWESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-3-9-11(15)12(14-13)18(16,17)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2.
What are the key properties of 1-(benzenesulfonyl)-1-diazohex-5-en-2-one?
1-(benzenesulfonyl)-1-diazohex-5-en-2-one has a molecular weight of 264.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-diazohex-5-en-2-one is sourced from PubChem (CID 71393263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).