2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione

C17H16O5S — CID 10042385

IUPAC2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C(=O)C1=C(S(=O)(=O)c2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C17H16O5S/c1-17(2,3)16(20)14-12(18)9-10-13(19)15(14)23(21,22)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyOXOABZSZLXJFBJ-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.04
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione

2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10042385) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10042385
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C(=O)C1=C(S(=O)(=O)c2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C17H16O5S/c1-17(2,3)16(20)14-12(18)9-10-13(19)15(14)23(21,22)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyOXOABZSZLXJFBJ-UHFFFAOYSA-N
XLogP2.04
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Orazipone
CID 178387
1-(Phenylsulfonyl)pinacolone
CID 4592745
3-Chloro-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486432
(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one
CID 12842176
Phenylsulfonyl-p-benzoquinone
CID 12250780
5,5-Dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 12504866
2,6-Ditert-butyl-4-tert-butylperoxy-4-[1-(4-fluorophenyl)sulfonylethyl]cyclohexa-2,5-dien-1-one
CID 178251866
(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one
CID 134906542
2-Cyclohexen-1-one, 2-(phenylsulfonyl)-
CID 11776271
2,5-Cyclohexadiene-1,4-dione, 2-[(4-methylphenyl)sulfonyl]-
CID 12250781
5-(4-Fluorophenyl)sulfonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-one
CID 57078658
4-(Benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one
CID 73088736

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione (CID 10042385) is 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)C(=O)C1=C(S(=O)(=O)c2ccccc2)C(=O)C=CC1=O.
What is the InChIKey of 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OXOABZSZLXJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-17(2,3)16(20)14-12(18)9-10-13(19)15(14)23(21,22)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10042385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).