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

C18H18N4O4S4 — CID 159829416

IUPAC[3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene
SMILESCC(SC(=[N+]=[N-])S(=O)(=O)c1ccccc1)C(C)SC(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=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
InChIKeyNNGPDFORIZYHQQ-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.35
Rot. Bonds5

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 CID159829416
Molecular FormulaC18H18N4O4S4
Molecular Weight482.63 g/mol
Exact Mass482.02
IUPAC Name[3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene
SMILESCC(SC(=[N+]=[N-])S(=O)(=O)c1ccccc1)C(C)SC(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=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
InChIKeyNNGPDFORIZYHQQ-UHFFFAOYSA-N
XLogP3.35
TPSA141.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [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).