2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene

C14H20N2O4S2 — CID 139839926

IUPAC2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C14H20N2O4S2/c1-9-7-10(2)12(11(3)8-9)21(17,18)13(16-15)22(19,20)14(4,5)6/h7-8H,1-6H3
InChIKeyQTRXHURNIPKGEV-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.18
Rot. Bonds1

About 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene

2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene (PubChem CID 139839926) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene
PubChem CID139839926
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C14H20N2O4S2/c1-9-7-10(2)12(11(3)8-9)21(17,18)13(16-15)22(19,20)14(4,5)6/h7-8H,1-6H3
InChIKeyQTRXHURNIPKGEV-UHFFFAOYSA-N
XLogP2.18
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.18
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

Bis(P-toluenesulfonyl)diazomethane
CID 11024549
2-Mesitylenesulfonyl azide
CID 3880934
2,4-Dimethyl-1-(methylsulfonyl)benzene
CID 2758616
Benzene, 1,3,5-trimethyl-2-(methylsulfonyl)-
CID 577272
2-(Isopropylsulfonyl)-1,3,5-trimethylbenzene
CID 3313479
N-diazo-2,4,6-triethylbenzenesulfonamide
CID 59235681
3-(2,4-dimethylphenyl)sulfonyl-N,N-dimethylpropane-1-sulfonamide
CID 56801861
1-[Diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene
CID 15055464
1-[Diazo(trifluoromethanesulfonyl)methanesulfonyl]-4-methylbenzene
CID 22677139
2-[Diazo-(2-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
CID 139772753
2-[Diazo-(3-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
CID 139772762
2-[Diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
CID 139772774

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene (CID 139839926) is 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene is Cc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene?
The InChIKey is QTRXHURNIPKGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-9-7-10(2)12(11(3)8-9)21(17,18)13(16-15)22(19,20)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene?
2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene has a molecular weight of 344.46 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 139839926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).