1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene

C57H52O6S2 — CID 143437921

About 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene

1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene (PubChem CID 143437921) has the molecular formula C57H52O6S2 and a molecular weight of 897.17 g/mol. Its IUPAC name is 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene.

Molecular Properties

• Compound Name: 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene
• PubChem CID: 143437921
• Molecular Formula: C57H52O6S2
• Molecular Weight: 897.17 g/mol
• Exact Mass: 896.32
• IUPAC Name: 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene
• SMILES: CCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(OC(C)(C)c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)c(-c5ccccc5)c4)cc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C57H52O6S2/c1-7-56(3,4)45-22-30-49(31-23-45)65(60,61)51-34-26-47(27-35-51)62-54-36-20-43(38-52(54)41-14-10-8-11-15-41)44-21-37-55(53(39-44)42-16-12-9-13-17-42)63-57(5,6)46-24-32-50(33-25-46)64(58,59)48-28-18-40(2)19-29-48/h8-39H,7H2,1-6H3
• InChIKey: HMIFGCQERGKYTN-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.17
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene?

The IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene (CID 143437921) is 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene.

What is the SMILES notation for 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene?

The canonical SMILES for 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene is CCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(OC(C)(C)c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)c(-c5ccccc5)c4)cc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene?

The InChIKey is HMIFGCQERGKYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52O6S2/c1-7-56(3,4)45-22-30-49(31-23-45)65(60,61)51-34-26-47(27-35-51)62-54-36-20-43(38-52(54)41-14-10-8-11-15-41)44-21-37-55(53(39-44)42-16-12-9-13-17-42)63-57(5,6)46-24-32-50(33-25-46)64(58,59)48-28-18-40(2)19-29-48/h8-39H,7H2,1-6H3.

What are the key properties of 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene?

1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene has a molecular weight of 897.17 g/mol, XLogP of 14.46, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene is sourced from PubChem (CID 143437921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).