1-(2-methylsulfonylphenyl)ethanone

C9H10O3S — CID 12630798

IUPAC1-(2-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C9H10O3S/c1-7(10)8-5-3-4-6-9(8)13(2,11)12/h3-6H,1-2H3
InChIKeyWSKOAKKDKHMMAU-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.29
Rot. Bonds2

About 1-(2-methylsulfonylphenyl)ethanone

1-(2-methylsulfonylphenyl)ethanone (PubChem CID 12630798) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-(2-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-methylsulfonylphenyl)ethanone
PubChem CID12630798
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name1-(2-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C9H10O3S/c1-7(10)8-5-3-4-6-9(8)13(2,11)12/h3-6H,1-2H3
InChIKeyWSKOAKKDKHMMAU-UHFFFAOYSA-N
XLogP1.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(2-methylsulfonylphenyl)ethanone (CID 12630798) is 1-(2-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(2-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(2-methylsulfonylphenyl)ethanone is CC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylphenyl)ethanone?
The InChIKey is WSKOAKKDKHMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-7(10)8-5-3-4-6-9(8)13(2,11)12/h3-6H,1-2H3.
What are the key properties of 1-(2-methylsulfonylphenyl)ethanone?
1-(2-methylsulfonylphenyl)ethanone has a molecular weight of 198.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 12630798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).