1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene

C22H22O2S — CID 157421364

IUPAC1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
SMILESCCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C22H22O2S/c1-3-18-5-4-6-19(15-18)16-25(23,24)22-13-11-21(12-14-22)20-9-7-17(2)8-10-20/h4-15H,3,16H2,1-2H3
InChIKeyVODBETRIBYFHRW-UHFFFAOYSA-N
MW350.48 g/mol
LogP5.20
Rot. Bonds5

About 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene

1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene (PubChem CID 157421364) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
PubChem CID157421364
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
SMILESCCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C22H22O2S/c1-3-18-5-4-6-19(15-18)16-25(23,24)22-13-11-21(12-14-22)20-9-7-17(2)8-10-20/h4-15H,3,16H2,1-2H3
InChIKeyVODBETRIBYFHRW-UHFFFAOYSA-N
XLogP5.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

SC-57666
CID 443373
Etarotene
CID 6435463
Mesityl sulfone
CID 345612
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Di-2,4-xylyl sulfone
CID 78859
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene?
The IUPAC name of 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene (CID 157421364) is 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene.
What is the SMILES notation for 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene?
The canonical SMILES for 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene is CCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)c1.
What is the InChIKey of 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene?
The InChIKey is VODBETRIBYFHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2S/c1-3-18-5-4-6-19(15-18)16-25(23,24)22-13-11-21(12-14-22)20-9-7-17(2)8-10-20/h4-15H,3,16H2,1-2H3.
What are the key properties of 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene?
1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene has a molecular weight of 350.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene is sourced from PubChem (CID 157421364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).