1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene

C14H12N2O4S2 — CID 22950733

IUPAC1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12N2O4S2/c1-11-7-9-13(10-8-11)22(19,20)14(16-15)21(17,18)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeySYNFJKIFIKDFHL-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.83
Rot. Bonds2

About 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene

1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene (PubChem CID 22950733) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene
PubChem CID22950733
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Name1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12N2O4S2/c1-11-7-9-13(10-8-11)22(19,20)14(16-15)21(17,18)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeySYNFJKIFIKDFHL-UHFFFAOYSA-N
XLogP1.83
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.83
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 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene (CID 22950733) is 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene?
The InChIKey is SYNFJKIFIKDFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-11-7-9-13(10-8-11)22(19,20)14(16-15)21(17,18)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene?
1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene has a molecular weight of 336.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 22950733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).