2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione

C19H18O4S — CID 2768905

IUPAC2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c20-18-11-15(14-7-3-1-4-8-14)12-19(21)17(18)13-24(22,23)16-9-5-2-6-10-16/h1-10,15,17H,11-13H2
InChIKeyWQKVVEBLZFPBOL-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.79
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione

2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione (PubChem CID 2768905) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione
PubChem CID2768905
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c20-18-11-15(14-7-3-1-4-8-14)12-19(21)17(18)13-24(22,23)16-9-5-2-6-10-16/h1-10,15,17H,11-13H2
InChIKeyWQKVVEBLZFPBOL-UHFFFAOYSA-N
XLogP2.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione (CID 2768905) is 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione is O=C1CC(c2ccccc2)CC(=O)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione?
The InChIKey is WQKVVEBLZFPBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c20-18-11-15(14-7-3-1-4-8-14)12-19(21)17(18)13-24(22,23)16-9-5-2-6-10-16/h1-10,15,17H,11-13H2.
What are the key properties of 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione?
2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione has a molecular weight of 342.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 2768905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).