1-(4-methylsulfonylphenyl)propan-1-one

C10H12O3S — CID 7124336

IUPAC1-(4-methylsulfonylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O3S/c1-3-10(11)8-4-6-9(7-5-8)14(2,12)13/h4-7H,3H2,1-2H3
InChIKeyRYSJFJGVYRUSBT-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.68
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)propan-1-one

1-(4-methylsulfonylphenyl)propan-1-one (PubChem CID 7124336) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)propan-1-one
PubChem CID7124336
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name1-(4-methylsulfonylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H12O3S/c1-3-10(11)8-4-6-9(7-5-8)14(2,12)13/h4-7H,3H2,1-2H3
InChIKeyRYSJFJGVYRUSBT-UHFFFAOYSA-N
XLogP1.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(4-methylsulfonylphenyl)propan-1-one (CID 7124336) is 1-(4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(4-methylsulfonylphenyl)propan-1-one is CCC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)propan-1-one?
The InChIKey is RYSJFJGVYRUSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-3-10(11)8-4-6-9(7-5-8)14(2,12)13/h4-7H,3H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)propan-1-one?
1-(4-methylsulfonylphenyl)propan-1-one has a molecular weight of 212.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 7124336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).