3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one

C17H18O3S — CID 116694859

IUPAC3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one
SMILESCc1ccc(C)c(S(=O)(=O)CCC(=O)c2ccccc2)c1
InChIInChI=1S/C17H18O3S/c1-13-8-9-14(2)17(12-13)21(19,20)11-10-16(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyLZQBLNGREOHSIZ-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.35
Rot. Bonds5

About 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one

3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one (PubChem CID 116694859) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one
PubChem CID116694859
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one
SMILESCc1ccc(C)c(S(=O)(=O)CCC(=O)c2ccccc2)c1
InChIInChI=1S/C17H18O3S/c1-13-8-9-14(2)17(12-13)21(19,20)11-10-16(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyLZQBLNGREOHSIZ-UHFFFAOYSA-N
XLogP3.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
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N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
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1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
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3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol
CID 116853098
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
2-[2-(2,5-dimethylphenyl)sulfonylethoxy]aniline
CID 43444250
3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
CID 116694903
1-phenylbutan-1-one
CID 10315
3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one (CID 116694859) is 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one is Cc1ccc(C)c(S(=O)(=O)CCC(=O)c2ccccc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one?
The InChIKey is LZQBLNGREOHSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-8-9-14(2)17(12-13)21(19,20)11-10-16(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one?
3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one has a molecular weight of 302.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfonyl-1-phenylpropan-1-one is sourced from PubChem (CID 116694859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).