2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

C20H20O5S — CID 2768907

IUPAC2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)C(CS(=O)(=O)c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C20H20O5S/c1-25-16-9-7-14(8-10-16)15-11-19(21)18(20(22)12-15)13-26(23,24)17-5-3-2-4-6-17/h2-10,15,18H,11-13H2,1H3
InChIKeyOJZAFKHSOAGNHE-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.80
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione (PubChem CID 2768907) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
PubChem CID2768907
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)C(CS(=O)(=O)c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C20H20O5S/c1-25-16-9-7-14(8-10-16)15-11-19(21)18(20(22)12-15)13-26(23,24)17-5-3-2-4-6-17/h2-10,15,18H,11-13H2,1H3
InChIKeyOJZAFKHSOAGNHE-UHFFFAOYSA-N
XLogP2.80
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione (CID 2768907) is 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione is COc1ccc(C2CC(=O)C(CS(=O)(=O)c3ccccc3)C(=O)C2)cc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione?
The InChIKey is OJZAFKHSOAGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5S/c1-25-16-9-7-14(8-10-16)15-11-19(21)18(20(22)12-15)13-26(23,24)17-5-3-2-4-6-17/h2-10,15,18H,11-13H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione?
2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione has a molecular weight of 372.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 2768907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).