1-(2-chloro-5-methylsulfonylphenyl)propan-2-one

C10H11ClO3S — CID 117369319

IUPAC1-(2-chloro-5-methylsulfonylphenyl)propan-2-one
SMILESCC(=O)Cc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C10H11ClO3S/c1-7(12)5-8-6-9(15(2,13)14)3-4-10(8)11/h3-4,6H,5H2,1-2H3
InChIKeyNRYWBBUQABHCML-UHFFFAOYSA-N
MW246.71 g/mol
LogP1.88
Rot. Bonds3

About 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one

1-(2-chloro-5-methylsulfonylphenyl)propan-2-one (PubChem CID 117369319) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfonylphenyl)propan-2-one
PubChem CID117369319
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Name1-(2-chloro-5-methylsulfonylphenyl)propan-2-one
SMILESCC(=O)Cc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C10H11ClO3S/c1-7(12)5-8-6-9(15(2,13)14)3-4-10(8)11/h3-4,6H,5H2,1-2H3
InChIKeyNRYWBBUQABHCML-UHFFFAOYSA-N
XLogP1.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one (CID 117369319) is 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one is CC(=O)Cc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one?
The InChIKey is NRYWBBUQABHCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-7(12)5-8-6-9(15(2,13)14)3-4-10(8)11/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one?
1-(2-chloro-5-methylsulfonylphenyl)propan-2-one has a molecular weight of 246.71 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 117369319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).