1-(2-chloro-4-methylsulfonylphenyl)ethanone

C9H9ClO3S — CID 59868682

IUPAC1-(2-chloro-4-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C9H9ClO3S/c1-6(11)8-4-3-7(5-9(8)10)14(2,12)13/h3-5H,1-2H3
InChIKeyHMUJCXBKEFNRDL-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.95
Rot. Bonds2

About 1-(2-chloro-4-methylsulfonylphenyl)ethanone

1-(2-chloro-4-methylsulfonylphenyl)ethanone (PubChem CID 59868682) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 1-(2-chloro-4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-methylsulfonylphenyl)ethanone
PubChem CID59868682
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name1-(2-chloro-4-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C9H9ClO3S/c1-6(11)8-4-3-7(5-9(8)10)14(2,12)13/h3-5H,1-2H3
InChIKeyHMUJCXBKEFNRDL-UHFFFAOYSA-N
XLogP1.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(2-chloro-4-methylsulfonylphenyl)ethanone (CID 59868682) is 1-(2-chloro-4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(2-chloro-4-methylsulfonylphenyl)ethanone is CC(=O)c1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylsulfonylphenyl)ethanone?
The InChIKey is HMUJCXBKEFNRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-6(11)8-4-3-7(5-9(8)10)14(2,12)13/h3-5H,1-2H3.
What are the key properties of 1-(2-chloro-4-methylsulfonylphenyl)ethanone?
1-(2-chloro-4-methylsulfonylphenyl)ethanone has a molecular weight of 232.69 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 59868682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).