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

C16H16O4S — CID 166437079

IUPAC1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one
SMILESCOC(C(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-20-16(15(17)12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyHNGUQKRTVUSMKE-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.24
Rot. Bonds6

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

1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one (PubChem CID 166437079) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one
PubChem CID166437079
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one
SMILESCOC(C(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-20-16(15(17)12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyHNGUQKRTVUSMKE-UHFFFAOYSA-N
XLogP2.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495945
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
[1-(Benzenesulfonyl)-2-oxo-2-phenylethyl] trifluoromethanesulfonate
CID 177855350
[1-(4-Methylphenyl)sulfonyl-2-oxo-2-phenylethyl] trifluoromethanesulfonate
CID 177855351
3-(Benzenesulfonyl)-2-hydroxy-1-phenylpropan-1-one
CID 10989906
2-(Benzenesulfonyl)-1-phenylbutan-1-one
CID 14291501
2-Propen-1-one, 3-ethoxy-1-phenyl-2-(phenylsulfonyl)-
CID 5102825
Ethyl (1,1,4-trioxo-2,5-diphenylthiophen-3-yl) carbonate
CID 12475048
2-Methoxy-1-phenyl-2-(phenylsulfanyl)ethan-1-one
CID 12935811
2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate
CID 15549911

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one (CID 166437079) is 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one is COC(C(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one?
The InChIKey is HNGUQKRTVUSMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-20-16(15(17)12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one?
1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one has a molecular weight of 304.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-methoxy-3-phenylpropan-2-one is sourced from PubChem (CID 166437079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).