1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one

C11H13ClO3S — CID 114969589

IUPAC1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
SMILESCc1ccc(Cl)cc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H13ClO3S/c1-8-3-4-9(12)7-10(8)11(13)5-6-16(2,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyYSKOKMLGKXSCOM-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.27
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one

1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one (PubChem CID 114969589) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
PubChem CID114969589
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
SMILESCc1ccc(Cl)cc1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H13ClO3S/c1-8-3-4-9(12)7-10(8)11(13)5-6-16(2,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyYSKOKMLGKXSCOM-UHFFFAOYSA-N
XLogP2.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969573
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one
CID 114969894
3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
CID 59648740
1-(5-chloro-2-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973852
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
1-(5-chloro-2-methylphenyl)-3-(3,5,7-trifluoro-1-adamantyl)propan-1-one
CID 159207644
1-(5-chloro-2-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 114966275
1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
CID 169225432
1-(3-chloro-4-pyridinyl)-3-methylsulfonylpropan-1-one
CID 114983965
2-azido-1-(5-chloro-2-methylphenyl)ethanone
CID 98883096
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one (CID 114969589) is 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one is Cc1ccc(Cl)cc1C(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one?
The InChIKey is YSKOKMLGKXSCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-8-3-4-9(12)7-10(8)11(13)5-6-16(2,14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one?
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one has a molecular weight of 260.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 114969589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).