3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one

C11H13ClO3S — CID 115048708

IUPAC3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3S/c1-8(13)11(2,3)16(14,15)10-6-4-9(12)5-7-10/h4-7H,1-3H3
InChIKeyWEXVOOHLLVMIMD-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.48
Rot. Bonds3

About 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one

3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one (PubChem CID 115048708) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one
PubChem CID115048708
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3S/c1-8(13)11(2,3)16(14,15)10-6-4-9(12)5-7-10/h4-7H,1-3H3
InChIKeyWEXVOOHLLVMIMD-UHFFFAOYSA-N
XLogP2.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sulphenone
CID 6621
4-Chlorophenylsulfonylacetone
CID 521269
2-Butanone, 1-((4-chlorophenyl)sulfonyl)-3,3-dimethyl-
CID 545199
1-Chloro-4-(ethylsulfonyl)benzene
CID 81622
1-[(4-Chlorophenyl)sulfanyl]propan-2-one
CID 321746
Methyl 2-(4-chlorobenzenesulfonyl)acetate
CID 868600
3-[(4-Chlorophenyl)thio]pentane-2,4-dione
CID 722646
Methyl 3-[(4-chlorophenyl)sulfonyl]propanoate
CID 759358
1-Chloro-4-(2-ethylsulfonylethylsulfanyl)benzene
CID 20547286
p-Chlorophenyl isopropyl sulfone
CID 703486
S-4-Chlorophenylthioacetate
CID 11788703
propionic acid, 2-((p-chlorophenyl)thio)-2-methyl-, sodium salt
CID 23681557

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one (CID 115048708) is 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one is CC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one?
The InChIKey is WEXVOOHLLVMIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-8(13)11(2,3)16(14,15)10-6-4-9(12)5-7-10/h4-7H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one?
3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one has a molecular weight of 260.74 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 115048708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).