1-(benzenesulfonyl)-1-methoxypropan-2-one

C10H12O4S — CID 15556720

IUPAC1-(benzenesulfonyl)-1-methoxypropan-2-one
SMILESCOC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-8(11)10(14-2)15(12,13)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyOYPMKPNYGJEDFE-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.02
Rot. Bonds4

About 1-(benzenesulfonyl)-1-methoxypropan-2-one

1-(benzenesulfonyl)-1-methoxypropan-2-one (PubChem CID 15556720) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-methoxypropan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-methoxypropan-2-one
PubChem CID15556720
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name1-(benzenesulfonyl)-1-methoxypropan-2-one
SMILESCOC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-8(11)10(14-2)15(12,13)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyOYPMKPNYGJEDFE-UHFFFAOYSA-N
XLogP1.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(benzenesulfonyl)-1-methoxypropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-methoxypropan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-methoxypropan-2-one (CID 15556720) is 1-(benzenesulfonyl)-1-methoxypropan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-methoxypropan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-methoxypropan-2-one is COC(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-methoxypropan-2-one?
The InChIKey is OYPMKPNYGJEDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-8(11)10(14-2)15(12,13)9-6-4-3-5-7-9/h3-7,10H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-1-methoxypropan-2-one?
1-(benzenesulfonyl)-1-methoxypropan-2-one has a molecular weight of 228.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-methoxypropan-2-one is sourced from PubChem (CID 15556720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).