4-(4-methylsulfonylphenyl)sulfinylpentan-2-one

C12H16O4S2 — CID 64703865

IUPAC4-(4-methylsulfonylphenyl)sulfinylpentan-2-one
SMILESCC(=O)CC(C)S(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S2/c1-9(13)8-10(2)17(14)11-4-6-12(7-5-11)18(3,15)16/h4-7,10H,8H2,1-3H3
InChIKeyVHTUDUGPQJMOKK-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.57
Rot. Bonds5

About 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one

4-(4-methylsulfonylphenyl)sulfinylpentan-2-one (PubChem CID 64703865) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)sulfinylpentan-2-one
PubChem CID64703865
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name4-(4-methylsulfonylphenyl)sulfinylpentan-2-one
SMILESCC(=O)CC(C)S(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S2/c1-9(13)8-10(2)17(14)11-4-6-12(7-5-11)18(3,15)16/h4-7,10H,8H2,1-3H3
InChIKeyVHTUDUGPQJMOKK-UHFFFAOYSA-N
XLogP1.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromophenyl)sulfinylpentan-2-one
CID 64705238
3-(4-methylsulfonylphenyl)sulfinylpentanenitrile
CID 64696939
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
3-methyl-1-(4-methylsulfonylphenyl)sulfonylbutan-2-one
CID 79392679
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
dipotassium;4-methylsulfonylphenol;carbonate
CID 139243111
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
3-(4-methylsulfonylphenyl)sulfanylbutanehydrazide
CID 63591345
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one (CID 64703865) is 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one is CC(=O)CC(C)S(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one?
The InChIKey is VHTUDUGPQJMOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-9(13)8-10(2)17(14)11-4-6-12(7-5-11)18(3,15)16/h4-7,10H,8H2,1-3H3.
What are the key properties of 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one?
4-(4-methylsulfonylphenyl)sulfinylpentan-2-one has a molecular weight of 288.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)sulfinylpentan-2-one is sourced from PubChem (CID 64703865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).