2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene

C18H20N2O4S2 — CID 139772767

IUPAC2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C18H20N2O4S2/c1-11-9-14(4)17(15(5)10-11)26(23,24)18(20-19)25(21,22)16-12(2)7-6-8-13(16)3/h6-10H,1-5H3
InChIKeyHCGJPTJRKQHIEA-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.06
Rot. Bonds2

About 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene

2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene (PubChem CID 139772767) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
PubChem CID139772767
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C18H20N2O4S2/c1-11-9-14(4)17(15(5)10-11)26(23,24)18(20-19)25(21,22)16-12(2)7-6-8-13(16)3/h6-10H,1-5H3
InChIKeyHCGJPTJRKQHIEA-UHFFFAOYSA-N
XLogP3.06
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.06
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

Mesityl sulfone
CID 345612
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
Di-2,4-xylyl sulfone
CID 78859
Mesityl phenyl sulfone
CID 345600
1,3,5-Trimethyl-2-(4-Pentyl-Benzenesulfonyl)-Benzene
CID 71561952
Bis(P-toluenesulfonyl)diazomethane
CID 11024549
2,4-Dimethyldiphenylsulfone
CID 521084
Zinc00285824
CID 787551
2-[(E)-1-fluoro-2-(4-methylsulfonylphenyl)ethenyl]sulfanyl-1,3-dimethylbenzene
CID 176422293
2,4',6-Trimethyldiphenylsulfone
CID 621374
Mesityl M-tolyl sulfone
CID 5134322
1,3,5-Trimethyl-2-(2-phenylprop-2-enylsulfonyl)benzene
CID 163211983

Frequently Asked Questions

What is the IUPAC name of 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene (CID 139772767) is 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene is Cc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2c(C)cccc2C)c(C)c1.
What is the InChIKey of 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
The InChIKey is HCGJPTJRKQHIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-11-9-14(4)17(15(5)10-11)26(23,24)18(20-19)25(21,22)16-12(2)7-6-8-13(16)3/h6-10H,1-5H3.
What are the key properties of 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene has a molecular weight of 392.50 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 139772767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).