1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene

C28H26O2S2 — CID 134591470

IUPAC1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H26O2S2/c1-28(2,3)23-11-17-26(18-12-23)32(29,30)27-19-15-25(16-20-27)31-24-13-9-22(10-14-24)21-7-5-4-6-8-21/h4-20H,1-3H3
InChIKeyFYEOLDBZLWNFJN-UHFFFAOYSA-N
MW458.65 g/mol
LogP7.64
Rot. Bonds5

About 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene

1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene (PubChem CID 134591470) has the molecular formula C28H26O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene
PubChem CID134591470
Molecular FormulaC28H26O2S2
Molecular Weight458.65 g/mol
Exact Mass458.14
IUPAC Name1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H26O2S2/c1-28(2,3)23-11-17-26(18-12-23)32(29,30)27-19-15-25(16-20-27)31-24-13-9-22(10-14-24)21-7-5-4-6-8-21/h4-20H,1-3H3
InChIKeyFYEOLDBZLWNFJN-UHFFFAOYSA-N
XLogP7.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677
2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene
CID 175289331
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
CID 134502793
1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene
CID 5086418
4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline
CID 122429621
[4-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]phenyl]oxidanium
CID 143174606
4-[4-(benzenesulfonyl)phenyl]pyridine
CID 119070513
1-(1,1-diphenylethyl)-4-phenylbenzene
CID 143113230
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
2-(4-tert-butylphenyl)sulfonylaniline
CID 71398614

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene?
The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene (CID 134591470) is 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene is CC(C)(C)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene?
The InChIKey is FYEOLDBZLWNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2S2/c1-28(2,3)23-11-17-26(18-12-23)32(29,30)27-19-15-25(16-20-27)31-24-13-9-22(10-14-24)21-7-5-4-6-8-21/h4-20H,1-3H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene?
1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene has a molecular weight of 458.65 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene is sourced from PubChem (CID 134591470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).