1-(3-methylsulfonylphenyl)butan-1-one

C11H14O3S — CID 83957439

IUPAC1-(3-methylsulfonylphenyl)butan-1-one
SMILESCCCC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O3S/c1-3-5-11(12)9-6-4-7-10(8-9)15(2,13)14/h4,6-8H,3,5H2,1-2H3
InChIKeyMHKWAFXGSLRDBS-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.07
Rot. Bonds4

About 1-(3-methylsulfonylphenyl)butan-1-one

1-(3-methylsulfonylphenyl)butan-1-one (PubChem CID 83957439) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)butan-1-one
PubChem CID83957439
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(3-methylsulfonylphenyl)butan-1-one
SMILESCCCC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O3S/c1-3-5-11(12)9-6-4-7-10(8-9)15(2,13)14/h4,6-8H,3,5H2,1-2H3
InChIKeyMHKWAFXGSLRDBS-UHFFFAOYSA-N
XLogP2.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butanoylbenzenesulfonamide
CID 63839666
1-(3-propan-2-ylsulfonylphenyl)butan-1-one
CID 83957507
1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone
CID 114981634
1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one
CID 91013427
(3-methylsulfonylbenzoyl)azanium
CID 163693398
2-(3-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962432
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-propylsulfonylphenyl)pentan-1-one
CID 83957480
N-bromo-3-methylsulfonylbenzamide
CID 174925666
2-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962970
N-(3-methylsulfonylphenyl)butanamide
CID 37391541

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)butan-1-one?
The IUPAC name of 1-(3-methylsulfonylphenyl)butan-1-one (CID 83957439) is 1-(3-methylsulfonylphenyl)butan-1-one.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)butan-1-one?
The canonical SMILES for 1-(3-methylsulfonylphenyl)butan-1-one is CCCC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)butan-1-one?
The InChIKey is MHKWAFXGSLRDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-5-11(12)9-6-4-7-10(8-9)15(2,13)14/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 1-(3-methylsulfonylphenyl)butan-1-one?
1-(3-methylsulfonylphenyl)butan-1-one has a molecular weight of 226.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)butan-1-one is sourced from PubChem (CID 83957439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).