2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one

C17H18O3S — CID 13445258

IUPAC2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-9-11-15(12-10-13)21(19,20)17(2,3)16(18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyWBXCFSRAWFNBHW-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.43
Rot. Bonds4

About 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one

2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one (PubChem CID 13445258) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
PubChem CID13445258
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-9-11-15(12-10-13)21(19,20)17(2,3)16(18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyWBXCFSRAWFNBHW-UHFFFAOYSA-N
XLogP3.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
2-methyl-2-(4-methylphenyl)sulfonyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 122699856
1-[4-[4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 58203170
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 139926016
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 58203140
(2S)-2-(4-methylphenyl)sulfonyl-1,2-diphenyl-2-phenyldiazenylethanone
CID 139058029
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
benzoic acid;4-methylbenzoic acid
CID 71272637
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 58203111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one (CID 13445258) is 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
The InChIKey is WBXCFSRAWFNBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-9-11-15(12-10-13)21(19,20)17(2,3)16(18)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one?
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one has a molecular weight of 302.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one is sourced from PubChem (CID 13445258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).