2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H22N2O5S — CID 135894148

IUPAC2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(/N=N/C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C17H22N2O5S/c1-5-25(22,23)11-6-7-15(24-4)12(8-11)18-19-16-13(20)9-17(2,3)10-14(16)21/h6-8,20H,5,9-10H2,1-4H3/b19-18+
InChIKeyOICOFGKFASNVAU-VHEBQXMUSA-N
MW366.44 g/mol
LogP3.73
Rot. Bonds5

About 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135894148) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135894148
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(/N=N/C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C17H22N2O5S/c1-5-25(22,23)11-6-7-15(24-4)12(8-11)18-19-16-13(20)9-17(2,3)10-14(16)21/h6-8,20H,5,9-10H2,1-4H3/b19-18+
InChIKeyOICOFGKFASNVAU-VHEBQXMUSA-N
XLogP3.73
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135444406
N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide
CID 135453648
2-[(2-bromophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135537858
2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135506670
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163159253
6-(ethylamino)-5-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-2-[(2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol
CID 136985405
2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135406215
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 158774030
4-methoxy-3-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 89270814
amino 5-ethylsulfonyl-2-methoxybenzoate
CID 138682570

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135894148) is 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCS(=O)(=O)c1ccc(OC)c(/N=N/C2=C(O)CC(C)(C)CC2=O)c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OICOFGKFASNVAU-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-5-25(22,23)11-6-7-15(24-4)12(8-11)18-19-16-13(20)9-17(2,3)10-14(16)21/h6-8,20H,5,9-10H2,1-4H3/b19-18+.
What are the key properties of 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 366.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135894148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).