[diazo(methylsulfonyl)methyl]sulfonylbenzene

C8H8N2O4S2 — CID 22057502

IUPAC[diazo(methylsulfonyl)methyl]sulfonylbenzene
SMILESCS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8N2O4S2/c1-15(11,12)8(10-9)16(13,14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyGQTXRHXVZOLKSH-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.09
Rot. Bonds1

About [diazo(methylsulfonyl)methyl]sulfonylbenzene

[diazo(methylsulfonyl)methyl]sulfonylbenzene (PubChem CID 22057502) has the molecular formula C8H8N2O4S2 and a molecular weight of 260.30 g/mol. Its IUPAC name is [diazo(methylsulfonyl)methyl]sulfonylbenzene.

Molecular Properties

Compound Name[diazo(methylsulfonyl)methyl]sulfonylbenzene
PubChem CID22057502
Molecular FormulaC8H8N2O4S2
Molecular Weight260.30 g/mol
Exact Mass259.99
IUPAC Name[diazo(methylsulfonyl)methyl]sulfonylbenzene
SMILESCS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8N2O4S2/c1-15(11,12)8(10-9)16(13,14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyGQTXRHXVZOLKSH-UHFFFAOYSA-N
XLogP0.09
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.09
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 [diazo(methylsulfonyl)methyl]sulfonylbenzene?
The IUPAC name of [diazo(methylsulfonyl)methyl]sulfonylbenzene (CID 22057502) is [diazo(methylsulfonyl)methyl]sulfonylbenzene.
What is the SMILES notation for [diazo(methylsulfonyl)methyl]sulfonylbenzene?
The canonical SMILES for [diazo(methylsulfonyl)methyl]sulfonylbenzene is CS(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of [diazo(methylsulfonyl)methyl]sulfonylbenzene?
The InChIKey is GQTXRHXVZOLKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S2/c1-15(11,12)8(10-9)16(13,14)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of [diazo(methylsulfonyl)methyl]sulfonylbenzene?
[diazo(methylsulfonyl)methyl]sulfonylbenzene has a molecular weight of 260.30 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [diazo(methylsulfonyl)methyl]sulfonylbenzene is sourced from PubChem (CID 22057502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).