1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene

C15H14N2O4S2 — CID 21045006

IUPAC1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C15H14N2O4S2/c1-11-8-9-14(12(2)10-11)23(20,21)15(17-16)22(18,19)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyQUBFAPUPIVLVQQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.14
Rot. Bonds2

About 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene

1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene (PubChem CID 21045006) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene
PubChem CID21045006
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C15H14N2O4S2/c1-11-8-9-14(12(2)10-11)23(20,21)15(17-16)22(18,19)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyQUBFAPUPIVLVQQ-UHFFFAOYSA-N
XLogP2.14
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.14
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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Related Compounds

1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
Ditosylmethane
CID 275690
Di-2,4-xylyl sulfone
CID 78859
2-(4-Iodo-Benzenesulfonyl)-1,3,5-Trimethyl-Benzene
CID 71712196
Mesityl phenyl sulfone
CID 345600
2-(4-Fluorophenyl)sulfonyl-1,3,5-trimethylbenzene
CID 284323
1,3,5-Trimethyl-2-(4-Pentyl-Benzenesulfonyl)-Benzene
CID 71561952
Bis(P-toluenesulfonyl)diazomethane
CID 11024549
Phenyl (4-methylphenyl)sulfonylmethanedithioate
CID 322037
2,4-Dimethyldiphenylsulfone
CID 521084
2,4-Dimethyl-1-(methylsulfonyl)benzene
CID 2758616
2,2,6-trimethyl-2H-thiochromene 1,1-dioxide
CID 14792547

Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene?
The IUPAC name of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene (CID 21045006) is 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene?
The canonical SMILES for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene is Cc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene?
The InChIKey is QUBFAPUPIVLVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-11-8-9-14(12(2)10-11)23(20,21)15(17-16)22(18,19)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene?
1-[benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene has a molecular weight of 350.42 g/mol, XLogP of 2.14, 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-2,4-dimethylbenzene is sourced from PubChem (CID 21045006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).