2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone

C12H15ClO3S — CID 96709433

IUPAC2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone
SMILESCCCS(=O)(=O)c1ccc(C)cc1C(=O)CCl
InChIInChI=1S/C12H15ClO3S/c1-3-6-17(15,16)12-5-4-9(2)7-10(12)11(14)8-13/h4-5,7H,3,6,8H2,1-2H3
InChIKeyIQVRYYRVVUEQKD-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.60
Rot. Bonds5

About 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone

2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone (PubChem CID 96709433) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone
PubChem CID96709433
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone
SMILESCCCS(=O)(=O)c1ccc(C)cc1C(=O)CCl
InChIInChI=1S/C12H15ClO3S/c1-3-6-17(15,16)12-5-4-9(2)7-10(12)11(14)8-13/h4-5,7H,3,6,8H2,1-2H3
InChIKeyIQVRYYRVVUEQKD-UHFFFAOYSA-N
XLogP2.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone?
The IUPAC name of 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone (CID 96709433) is 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone is CCCS(=O)(=O)c1ccc(C)cc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone?
The InChIKey is IQVRYYRVVUEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-3-6-17(15,16)12-5-4-9(2)7-10(12)11(14)8-13/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone?
2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone has a molecular weight of 274.77 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5-methyl-2-propylsulfonylphenyl)ethanone is sourced from PubChem (CID 96709433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).