2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone

C12H14Cl2O3S — CID 64637858

IUPAC2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone
SMILESCCCCS(=O)(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O3S/c1-2-3-6-18(16,17)8-12(15)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyCKZMLQUUYJDRBW-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.39
Rot. Bonds6

About 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone

2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone (PubChem CID 64637858) has the molecular formula C12H14Cl2O3S and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone
PubChem CID64637858
Molecular FormulaC12H14Cl2O3S
Molecular Weight309.21 g/mol
Exact Mass308.00
IUPAC Name2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone
SMILESCCCCS(=O)(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O3S/c1-2-3-6-18(16,17)8-12(15)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyCKZMLQUUYJDRBW-UHFFFAOYSA-N
XLogP3.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

2-butylsulfonyl-1-(3-chlorophenyl)ethanone
CID 64635960
methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64637478
1-(4-bromophenyl)-2-butylsulfonylethanone
CID 64636338
2-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64638048
1-(4-ethylphenyl)-2-propylsulfonylethanone
CID 64641647
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone
CID 43800020
heptyl 3,4-dichlorobenzoate
CID 122397829
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone (CID 64637858) is 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone is CCCCS(=O)(=O)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is CKZMLQUUYJDRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3S/c1-2-3-6-18(16,17)8-12(15)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone?
2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 309.21 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 64637858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).