1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one

C21H20O3S2 — CID 3135161

IUPAC1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O3S2/c1-15-5-9-17(10-6-15)19(22)14-21(20-4-3-13-25-20)26(23,24)18-11-7-16(2)8-12-18/h3-13,21H,14H2,1-2H3
InChIKeyNHQUXPNXAZTMFE-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.15
Rot. Bonds6

About 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one

1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one (PubChem CID 3135161) has the molecular formula C21H20O3S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one
PubChem CID3135161
Molecular FormulaC21H20O3S2
Molecular Weight384.52 g/mol
Exact Mass384.09
IUPAC Name1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O3S2/c1-15-5-9-17(10-6-15)19(22)14-21(20-4-3-13-25-20)26(23,24)18-11-7-16(2)8-12-18/h3-13,21H,14H2,1-2H3
InChIKeyNHQUXPNXAZTMFE-UHFFFAOYSA-N
XLogP5.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
2-(Phenylsulfonyl)-1-p-tolylethanone
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1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
4-(4-Methylbenzoyl)-2-thiophenesulfonamide
CID 14639068
1-Propanone, 1-(4-((4-benzoylphenyl)thio)phenyl)-2-methyl-2-((4-methylphenyl)sulfonyl)-
CID 22019766
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
1,3-Diarylprop-2-yn-1-one, 13c
CID 11544399
1,3-Diarylprop-2-yn-1-one, 13e
CID 11716838
3-(4-Methanesulfonyl-phenyl)-2-phenyl-cyclopent-2-enone
CID 9818233
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52946899
1-[4-(Thiophen-2-yl)phenyl]ethan-1-one
CID 4052210

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one (CID 3135161) is 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one is Cc1ccc(C(=O)CC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
The InChIKey is NHQUXPNXAZTMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S2/c1-15-5-9-17(10-6-15)19(22)14-21(20-4-3-13-25-20)26(23,24)18-11-7-16(2)8-12-18/h3-13,21H,14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one?
1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one has a molecular weight of 384.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 3135161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).