2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one

C12H15ClO4S — CID 102549800

IUPAC2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one
SMILESCCC(Cl)(C(=O)c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15ClO4S/c1-4-12(13,18(3,15)16)11(14)9-5-7-10(17-2)8-6-9/h5-8H,4H2,1-3H3
InChIKeyCKFBSSFEMNINCL-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.27
Rot. Bonds5

About 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one

2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one (PubChem CID 102549800) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one
PubChem CID102549800
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one
SMILESCCC(Cl)(C(=O)c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15ClO4S/c1-4-12(13,18(3,15)16)11(14)9-5-7-10(17-2)8-6-9/h5-8H,4H2,1-3H3
InChIKeyCKFBSSFEMNINCL-UHFFFAOYSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
CID 102549721
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
N-[2-(4-methoxyphenyl)-2-oxoethyl]ethanesulfonamide
CID 58597503
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
CID 13311957
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one?
The IUPAC name of 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one (CID 102549800) is 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one?
The canonical SMILES for 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one is CCC(Cl)(C(=O)c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one?
The InChIKey is CKFBSSFEMNINCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-4-12(13,18(3,15)16)11(14)9-5-7-10(17-2)8-6-9/h5-8H,4H2,1-3H3.
What are the key properties of 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one?
2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one has a molecular weight of 290.77 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one is sourced from PubChem (CID 102549800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).