1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one

C12H16O3S — CID 28753715

IUPAC1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H16O3S/c1-8-5-9(2)12(10(3)6-8)16(14,15)7-11(4)13/h5-6H,7H2,1-4H3
InChIKeyQIMXXDFNMZTXKC-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.97
Rot. Bonds3

About 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one

1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one (PubChem CID 28753715) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one
PubChem CID28753715
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H16O3S/c1-8-5-9(2)12(10(3)6-8)16(14,15)7-11(4)13/h5-6H,7H2,1-4H3
InChIKeyQIMXXDFNMZTXKC-UHFFFAOYSA-N
XLogP1.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4,6-trimethylphenyl)sulfonylethanol
CID 116852753
oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride
CID 173414477
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
CID 154216478
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 7439655
3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
CID 4038790
methyl 2-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 3101202
2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene
CID 139788361
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463
2-amino-1-(2,4,6-trimethylphenyl)sulfonylethanol
CID 117037386
2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 107435837
[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate
CID 174894280

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one?
The IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one (CID 28753715) is 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one is CC(=O)CS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one?
The InChIKey is QIMXXDFNMZTXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8-5-9(2)12(10(3)6-8)16(14,15)7-11(4)13/h5-6H,7H2,1-4H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one?
1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one has a molecular weight of 240.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 28753715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).