5-(benzenesulfonyl)-4-methoxypentan-2-one

C12H16O4S — CID 23531603

IUPAC5-(benzenesulfonyl)-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-10(13)8-11(16-2)9-17(14,15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3
InChIKeyDULJSPMSUDCDRV-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.45
Rot. Bonds6

About 5-(benzenesulfonyl)-4-methoxypentan-2-one

5-(benzenesulfonyl)-4-methoxypentan-2-one (PubChem CID 23531603) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-methoxypentan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-methoxypentan-2-one
PubChem CID23531603
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name5-(benzenesulfonyl)-4-methoxypentan-2-one
SMILESCOC(CC(C)=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-10(13)8-11(16-2)9-17(14,15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3
InChIKeyDULJSPMSUDCDRV-UHFFFAOYSA-N
XLogP1.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-methoxypentan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-4-methoxypentan-2-one (CID 23531603) is 5-(benzenesulfonyl)-4-methoxypentan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-4-methoxypentan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-4-methoxypentan-2-one is COC(CC(C)=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-4-methoxypentan-2-one?
The InChIKey is DULJSPMSUDCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10(13)8-11(16-2)9-17(14,15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-4-methoxypentan-2-one?
5-(benzenesulfonyl)-4-methoxypentan-2-one has a molecular weight of 256.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-methoxypentan-2-one is sourced from PubChem (CID 23531603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).