2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone

C12H14Cl2O3S — CID 44564524

IUPAC2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O3S/c1-12(2,3)18(16,17)7-11(15)9-5-4-8(13)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyUZNSNCDJKABMEE-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.39
Rot. Bonds3

About 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone

2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone (PubChem CID 44564524) has the molecular formula C12H14Cl2O3S and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone
PubChem CID44564524
Molecular FormulaC12H14Cl2O3S
Molecular Weight309.21 g/mol
Exact Mass308.00
IUPAC Name2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O3S/c1-12(2,3)18(16,17)7-11(15)9-5-4-8(13)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyUZNSNCDJKABMEE-UHFFFAOYSA-N
XLogP3.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone (CID 44564524) is 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone is CC(C)(C)S(=O)(=O)CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is UZNSNCDJKABMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3S/c1-12(2,3)18(16,17)7-11(15)9-5-4-8(13)6-10(9)14/h4-6H,7H2,1-3H3.
What are the key properties of 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone?
2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 309.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 44564524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).