1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one

C12H16O4S — CID 129264018

IUPAC1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-12(2,16-3)11(13)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyZYLLRASZFLTFGR-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.45
Rot. Bonds5

About 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one

1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one (PubChem CID 129264018) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one
PubChem CID129264018
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one
SMILESCOC(C)(C)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-12(2,16-3)11(13)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyZYLLRASZFLTFGR-UHFFFAOYSA-N
XLogP1.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one (CID 129264018) is 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one is COC(C)(C)C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one?
The InChIKey is ZYLLRASZFLTFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,16-3)11(13)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one?
1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one has a molecular weight of 256.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-methoxy-3-methylbutan-2-one is sourced from PubChem (CID 129264018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).