2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C20H22O6S — CID 77142730

IUPAC2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CC=C(C)CS(=O)(=O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C20H22O6S/c1-13(12-27(23,24)15-8-6-5-7-9-15)10-11-16-14(2)17(21)19(25-3)20(26-4)18(16)22/h5-10H,11-12H2,1-4H3
InChIKeyQXGLPKDTZVORED-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.77
Rot. Bonds7

About 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 77142730) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID77142730
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CC=C(C)CS(=O)(=O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C20H22O6S/c1-13(12-27(23,24)15-8-6-5-7-9-15)10-11-16-14(2)17(21)19(25-3)20(26-4)18(16)22/h5-10H,11-12H2,1-4H3
InChIKeyQXGLPKDTZVORED-UHFFFAOYSA-N
XLogP2.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
CID 15231454
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
1-(Benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one
CID 11727958
2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
CID 86164356
5-(Benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one
CID 134885361
4-(Benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
CID 9816786
5-[2-(Benzenesulfonyl)propan-2-yl]-2,2-dimethylfuran-3-one
CID 9817604
5-(Benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
CID 15231447
5-[1-(Benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one
CID 15231448
2-(Benzenesulfonyl)-3,6-diethoxy-5-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]sulfonylcyclohexa-2,5-diene-1,4-dione
CID 88495069
1-(Benzenesulfonyl)-3-methoxy-3-methylbutan-2-one
CID 129264018
2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene
CID 142105261

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 77142730) is 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CC=C(C)CS(=O)(=O)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QXGLPKDTZVORED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S/c1-13(12-27(23,24)15-8-6-5-7-9-15)10-11-16-14(2)17(21)19(25-3)20(26-4)18(16)22/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 390.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 77142730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).