2-(benzenesulfonylmethyl)cyclohexane-1,3-dione

C13H14O4S — CID 1486429

IUPAC2-(benzenesulfonylmethyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c14-12-7-4-8-13(15)11(12)9-18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeySBMLWXRTSSBVHA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.40
Rot. Bonds3

About 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione

2-(benzenesulfonylmethyl)cyclohexane-1,3-dione (PubChem CID 1486429) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)cyclohexane-1,3-dione
PubChem CID1486429
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-(benzenesulfonylmethyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c14-12-7-4-8-13(15)11(12)9-18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeySBMLWXRTSSBVHA-UHFFFAOYSA-N
XLogP1.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.40
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)cyclohexane-1,3-dione?
The IUPAC name of 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione (CID 1486429) is 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione?
The InChIKey is SBMLWXRTSSBVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-12-7-4-8-13(15)11(12)9-18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione?
2-(benzenesulfonylmethyl)cyclohexane-1,3-dione has a molecular weight of 266.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 1486429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).