1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone

C10H11ClO3S — CID 23213263

IUPAC1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(C)c1Cl
InChIInChI=1S/C10H11ClO3S/c1-6-9(15(3,13)14)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3
InChIKeyKLJPFWVJHXRIPL-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.25
Rot. Bonds2

About 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone

1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone (PubChem CID 23213263) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone
PubChem CID23213263
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Name1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(C)c1Cl
InChIInChI=1S/C10H11ClO3S/c1-6-9(15(3,13)14)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3
InChIKeyKLJPFWVJHXRIPL-UHFFFAOYSA-N
XLogP2.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone (CID 23213263) is 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone is CC(=O)c1ccc(S(C)(=O)=O)c(C)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone?
The InChIKey is KLJPFWVJHXRIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-6-9(15(3,13)14)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3.
What are the key properties of 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone?
1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone has a molecular weight of 246.71 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methyl-4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 23213263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).