2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one

C20H22O4S — CID 176584326

IUPAC2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)c2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C20H22O4S/c1-14(2)20(22)17-8-6-16(7-9-17)19(21)12-13-25(23,24)18-10-4-15(3)5-11-18/h4-11,14H,12-13H2,1-3H3
InChIKeyOMYMTBVVXIHCRH-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.88
Rot. Bonds7

About 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one

2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one (PubChem CID 176584326) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
PubChem CID176584326
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)c2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C20H22O4S/c1-14(2)20(22)17-8-6-16(7-9-17)19(21)12-13-25(23,24)18-10-4-15(3)5-11-18/h4-11,14H,12-13H2,1-3H3
InChIKeyOMYMTBVVXIHCRH-UHFFFAOYSA-N
XLogP3.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 42897870
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
4-methyl-N'-[3-(4-methylphenyl)sulfonylpropanoyl]benzohydrazide
CID 9476163
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one (CID 176584326) is 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(C(=O)C(C)C)cc2)cc1.
What is the InChIKey of 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one?
The InChIKey is OMYMTBVVXIHCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-14(2)20(22)17-8-6-16(7-9-17)19(21)12-13-25(23,24)18-10-4-15(3)5-11-18/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one?
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one has a molecular weight of 358.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one is sourced from PubChem (CID 176584326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).