2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C15H18O4S — CID 1486427

IUPAC2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C15H18O4S/c1-15(2)8-13(16)12(14(17)9-15)10-20(18,19)11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3
InChIKeyRXLFKZKMBHRRGU-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.66
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 1486427) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID1486427
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C15H18O4S/c1-15(2)8-13(16)12(14(17)9-15)10-20(18,19)11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3
InChIKeyRXLFKZKMBHRRGU-UHFFFAOYSA-N
XLogP2.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 1486427) is 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(O)C1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RXLFKZKMBHRRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-15(2)8-13(16)12(14(17)9-15)10-20(18,19)11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3.
What are the key properties of 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 1486427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).