2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one

C22H30N2O3S — CID 71131676

IUPAC2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one
SMILESCC1(/N=N/c2ccc(S(C)(=O)=O)cc2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H30N2O3S/c1-20(2,3)17-13-22(7,14-18(19(17)25)21(4,5)6)24-23-15-9-11-16(12-10-15)28(8,26)27/h9-14H,1-8H3/b24-23+
InChIKeyYXLFDVLPHZLLHN-WCWDXBQESA-N
MW402.56 g/mol
LogP5.46
Rot. Bonds3

About 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one (PubChem CID 71131676) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one
PubChem CID71131676
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one
SMILESCC1(/N=N/c2ccc(S(C)(=O)=O)cc2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H30N2O3S/c1-20(2,3)17-13-22(7,14-18(19(17)25)21(4,5)6)24-23-15-9-11-16(12-10-15)28(8,26)27/h9-14H,1-8H3/b24-23+
InChIKeyYXLFDVLPHZLLHN-WCWDXBQESA-N
XLogP5.46
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylsulfonylphenyl)diazene
CID 14045605
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 13007847
(4-methylsulfonylphenyl)-(pyridin-2-ylmethyl)diazene
CID 91363696
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
N-methyl-4-[2-[4-[[4-[2-(4-methylsulfonylphenyl)propan-2-yl]phenyl]sulfonylsulfamoyl]phenyl]propan-2-yl]benzenesulfonamide
CID 59994946
2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013350
4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
CID 141114191
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one (CID 71131676) is 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one is CC1(/N=N/c2ccc(S(C)(=O)=O)cc2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one?
The InChIKey is YXLFDVLPHZLLHN-WCWDXBQESA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-20(2,3)17-13-22(7,14-18(19(17)25)21(4,5)6)24-23-15-9-11-16(12-10-15)28(8,26)27/h9-14H,1-8H3/b24-23+.
What are the key properties of 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one has a molecular weight of 402.56 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methyl-4-[(4-methylsulfonylphenyl)diazenyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 71131676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).