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

C19H17ClO4S — CID 1486430

IUPAC2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)CC(=O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17ClO4S/c20-15-8-6-13(7-9-15)14-10-18(21)17(19(22)11-14)12-25(23,24)16-4-2-1-3-5-16/h1-9,14,17H,10-12H2
InChIKeyFSHIPBXJKASDDF-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.45
Rot. Bonds4

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

2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione (PubChem CID 1486430) has the molecular formula C19H17ClO4S and a molecular weight of 376.86 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione
PubChem CID1486430
Molecular FormulaC19H17ClO4S
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)CC(=O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17ClO4S/c20-15-8-6-13(7-9-15)14-10-18(21)17(19(22)11-14)12-25(23,24)16-4-2-1-3-5-16/h1-9,14,17H,10-12H2
InChIKeyFSHIPBXJKASDDF-UHFFFAOYSA-N
XLogP3.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.45
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-(4-chlorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione (CID 1486430) is 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione is O=C1CC(c2ccc(Cl)cc2)CC(=O)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione?
The InChIKey is FSHIPBXJKASDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4S/c20-15-8-6-13(7-9-15)14-10-18(21)17(19(22)11-14)12-25(23,24)16-4-2-1-3-5-16/h1-9,14,17H,10-12H2.
What are the key properties of 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione?
2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione has a molecular weight of 376.86 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 1486430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).