3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one

C12H16O5S2 — CID 79392679

IUPAC3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one
SMILESCC(C)C(=O)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S2/c1-9(2)12(13)8-19(16,17)11-6-4-10(5-7-11)18(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyQOWDVQCYCMISHA-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.09
Rot. Bonds5

About 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one

3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one (PubChem CID 79392679) has the molecular formula C12H16O5S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one
PubChem CID79392679
Molecular FormulaC12H16O5S2
Molecular Weight304.39 g/mol
Exact Mass304.04
IUPAC Name3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one
SMILESCC(C)C(=O)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S2/c1-9(2)12(13)8-19(16,17)11-6-4-10(5-7-11)18(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyQOWDVQCYCMISHA-UHFFFAOYSA-N
XLogP1.09
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
1-(benzenesulfonyl)-3-methylbutan-2-one;methane;(NE)-N-(2-methylpropylidene)hydroxylamine
CID 172929077
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
CID 64996178
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 57009110
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
N,N-dimethyl-3-[1-(4-methylsulfonylphenyl)ethylamino]propanamide
CID 60925806
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
CID 41387558
2-methyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133265262
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one?
The IUPAC name of 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one (CID 79392679) is 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one is CC(C)C(=O)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one?
The InChIKey is QOWDVQCYCMISHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S2/c1-9(2)12(13)8-19(16,17)11-6-4-10(5-7-11)18(3,14)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one?
3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one has a molecular weight of 304.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 79392679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).