1-[(E)-diazomethyl]sulfonyl-4-methylbenzene

C8H8N2O2S — CID 59253830

IUPAC1-[(E)-diazomethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C8H8N2O2S/c1-7-2-4-8(5-3-7)13(11,12)6-10-9/h2-6H,1H3
InChIKeyQFHJSLSPJIDEIS-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.03
Rot. Bonds2

About 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene

1-[(E)-diazomethyl]sulfonyl-4-methylbenzene (PubChem CID 59253830) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-diazomethyl]sulfonyl-4-methylbenzene
PubChem CID59253830
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name1-[(E)-diazomethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C8H8N2O2S/c1-7-2-4-8(5-3-7)13(11,12)6-10-9/h2-6H,1H3
InChIKeyQFHJSLSPJIDEIS-UHFFFAOYSA-N
XLogP1.03
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
Tosylmethyl isocyanide
CID 161915
Diazald
CID 6628
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
N-[bis(methylsulfanyl)methylidene]-4-methylbenzene-1-sulfonamide
CID 319370
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Tosylacetonitrile
CID 79776
Methyl 4-methylphenylsulfoxide
CID 136743
4-(Methylsulfonyl)benzonitrile
CID 519981

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene (CID 59253830) is 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene?
The InChIKey is QFHJSLSPJIDEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-7-2-4-8(5-3-7)13(11,12)6-10-9/h2-6H,1H3.
What are the key properties of 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene?
1-[(E)-diazomethyl]sulfonyl-4-methylbenzene has a molecular weight of 196.23 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-diazomethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 59253830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).