[3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene

C₁₈H₁₈N₄O₄S₄ — CID 159829416

About [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene

[3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene (PubChem CID 159829416) has the molecular formula C₁₈H₁₈N₄O₄S₄ and a molecular weight of 482.63 g/mol. Its IUPAC name is [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene.

Molecular Properties

• Compound Name: [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene
• PubChem CID: 159829416
• Molecular Formula: C₁₈H₁₈N₄O₄S₄
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.02
• IUPAC Name: [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene
• SMILES: CC(SC(=[N+]=[N-])S(=O)(=O)c1ccccc1)C(C)SC(=[N+]=[N-])S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O4S4/c1-13(27-17(21-19)29(23,24)15-9-5-3-6-10-15)14(2)28-18(22-20)30(25,26)16-11-7-4-8-12-16/h3-14H,1-2H3
• InChIKey: NNGPDFORIZYHQQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 141.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene?

The IUPAC name of [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene (CID 159829416) is [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene.

What is the SMILES notation for [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene?

The canonical SMILES for [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene is CC(SC(=[N+]=[N-])S(=O)(=O)c1ccccc1)C(C)SC(=[N+]=[N-])S(=O)(=O)c1ccccc1.

What is the InChIKey of [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene?

The InChIKey is NNGPDFORIZYHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S4/c1-13(27-17(21-19)29(23,24)15-9-5-3-6-10-15)14(2)28-18(22-20)30(25,26)16-11-7-4-8-12-16/h3-14H,1-2H3.

What are the key properties of [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene?

[3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene has a molecular weight of 482.63 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene is sourced from PubChem (CID 159829416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159829416 — identifiers, structure, computed properties (public domain)

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