1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one

C12H15ClO3S — CID 114965162

IUPAC1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
SMILESCc1ccc(C(=O)CCCS(C)(=O)=O)cc1Cl
InChIInChI=1S/C12H15ClO3S/c1-9-5-6-10(8-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyONODIKGOJZYZLU-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.66
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one

1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one (PubChem CID 114965162) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
PubChem CID114965162
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
SMILESCc1ccc(C(=O)CCCS(C)(=O)=O)cc1Cl
InChIInChI=1S/C12H15ClO3S/c1-9-5-6-10(8-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyONODIKGOJZYZLU-UHFFFAOYSA-N
XLogP2.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965038
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
CID 105084211
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 63194906
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
CID 146005834
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 63528027

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one (CID 114965162) is 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one is Cc1ccc(C(=O)CCCS(C)(=O)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one?
The InChIKey is ONODIKGOJZYZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-9-5-6-10(8-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one?
1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one has a molecular weight of 274.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114965162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).