2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone

C14H9ClN2O3S — CID 54486277

IUPAC2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone
SMILES[N-]=[N+]=C(C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9ClN2O3S/c15-11-8-6-10(7-9-11)13(18)14(17-16)21(19,20)12-4-2-1-3-5-12/h1-9H
InChIKeyXSNISPVMBQCYEU-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.62
Rot. Bonds3

About 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone

2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone (PubChem CID 54486277) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone
PubChem CID54486277
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Name2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone
SMILES[N-]=[N+]=C(C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9ClN2O3S/c15-11-8-6-10(7-9-11)13(18)14(17-16)21(19,20)12-4-2-1-3-5-12/h1-9H
InChIKeyXSNISPVMBQCYEU-UHFFFAOYSA-N
XLogP2.62
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.62
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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Related Compounds

1-(3-chlorophenyl)-2-diazo-2-(4-methylphenyl)sulfonylethanone
CID 54288059
2-(benzenesulfonyl)-2-diazo-N,N-di(propan-2-yl)acetamide
CID 71359359
[benzenesulfonyl(diazo)methyl]benzene
CID 15258201
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide
CID 102522935
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-iodoethanone
CID 102574143
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone
CID 58700210
2-(4-chlorophenyl)-2-hydrazinylidene-1-phenylethanone
CID 154386910
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene
CID 18504486

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone (CID 54486277) is 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone is [N-]=[N+]=C(C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone?
The InChIKey is XSNISPVMBQCYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c15-11-8-6-10(7-9-11)13(18)14(17-16)21(19,20)12-4-2-1-3-5-12/h1-9H.
What are the key properties of 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone?
2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone has a molecular weight of 320.76 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone is sourced from PubChem (CID 54486277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).