2-butylsulfonyl-1-(3-chlorophenyl)ethanone

C12H15ClO3S — CID 64635960

IUPAC2-butylsulfonyl-1-(3-chlorophenyl)ethanone
SMILESCCCCS(=O)(=O)CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-2-3-7-17(15,16)9-12(14)10-5-4-6-11(13)8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyMGQCWMRZFGBGSF-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.74
Rot. Bonds6

About 2-butylsulfonyl-1-(3-chlorophenyl)ethanone

2-butylsulfonyl-1-(3-chlorophenyl)ethanone (PubChem CID 64635960) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-butylsulfonyl-1-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-butylsulfonyl-1-(3-chlorophenyl)ethanone
PubChem CID64635960
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name2-butylsulfonyl-1-(3-chlorophenyl)ethanone
SMILESCCCCS(=O)(=O)CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-2-3-7-17(15,16)9-12(14)10-5-4-6-11(13)8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyMGQCWMRZFGBGSF-UHFFFAOYSA-N
XLogP2.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone
CID 64637858
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
1-(4-bromophenyl)-2-butylsulfonylethanone
CID 64636338
1-(4-methylphenyl)-2-pentylsulfonylethanone
CID 107764438
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-(N-butylanilino)-1-(3-chlorophenyl)ethanone
CID 64585605
2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone
CID 82180368
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
2-ethylsulfonyl-1-phenylethanone
CID 19033550
1-(3-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 63411862
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-1-(3-chlorophenyl)ethanone?
The IUPAC name of 2-butylsulfonyl-1-(3-chlorophenyl)ethanone (CID 64635960) is 2-butylsulfonyl-1-(3-chlorophenyl)ethanone.
What is the SMILES notation for 2-butylsulfonyl-1-(3-chlorophenyl)ethanone?
The canonical SMILES for 2-butylsulfonyl-1-(3-chlorophenyl)ethanone is CCCCS(=O)(=O)CC(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-butylsulfonyl-1-(3-chlorophenyl)ethanone?
The InChIKey is MGQCWMRZFGBGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-2-3-7-17(15,16)9-12(14)10-5-4-6-11(13)8-10/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of 2-butylsulfonyl-1-(3-chlorophenyl)ethanone?
2-butylsulfonyl-1-(3-chlorophenyl)ethanone has a molecular weight of 274.77 g/mol, XLogP of 2.74, 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-chlorophenyl)ethanone is sourced from PubChem (CID 64635960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).