[benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene

C15H14N2O4S2 — CID 18504475

IUPAC[benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene
SMILES[N-]=[N+]=C(S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H14N2O4S2/c16-17-15(22(18,19)11-13-7-3-1-4-8-13)23(20,21)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyLJRFMIOQOIXCIX-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.80
Rot. Bonds4

About [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene

[benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene (PubChem CID 18504475) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene.

Molecular Properties

Compound Name[benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene
PubChem CID18504475
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name[benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene
SMILES[N-]=[N+]=C(S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H14N2O4S2/c16-17-15(22(18,19)11-13-7-3-1-4-8-13)23(20,21)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyLJRFMIOQOIXCIX-UHFFFAOYSA-N
XLogP1.80
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.80
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 [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene?
The IUPAC name of [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene (CID 18504475) is [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene.
What is the SMILES notation for [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene?
The canonical SMILES for [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene is [N-]=[N+]=C(S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene?
The InChIKey is LJRFMIOQOIXCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c16-17-15(22(18,19)11-13-7-3-1-4-8-13)23(20,21)12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene?
[benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene has a molecular weight of 350.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzylsulfonyl(diazo)methyl]sulfonylmethylbenzene is sourced from PubChem (CID 18504475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).