4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene

C62H58O8S2 — CID 167424640

About 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene

4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene (PubChem CID 167424640) has the molecular formula C62H58O8S2 and a molecular weight of 995.27 g/mol. Its IUPAC name is 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene.

Molecular Properties

• Compound Name: 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene
• PubChem CID: 167424640
• Molecular Formula: C62H58O8S2
• Molecular Weight: 995.27 g/mol
• Exact Mass: 994.36
• IUPAC Name: 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene
• SMILES: C=CCc1cc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)c(/C=C/C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C62H58O8S2/c1-9-11-44-41-48(19-39-59(44)69-53-27-35-57(36-28-53)71(63,64)55-31-23-50(67-8)24-32-55)62(6,7)49-20-40-60(45(42-49)12-10-2)70-54-29-37-58(38-30-54)72(65,66)56-33-25-52(26-34-56)68-51-21-17-47(18-22-51)61(4,5)46-15-13-43(3)14-16-46/h9-11,13-42H,2,12H2,1,3-8H3/b11-9+
• InChIKey: HFZSGMLLLMCHOH-PKNBQFBNSA-N
• XLogP: 15.46
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.27
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene?

The IUPAC name of 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene (CID 167424640) is 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene.

What is the SMILES notation for 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene?

The canonical SMILES for 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene is C=CCc1cc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)c(/C=C/C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene?

The InChIKey is HFZSGMLLLMCHOH-PKNBQFBNSA-N. The full InChI is InChI=1S/C62H58O8S2/c1-9-11-44-41-48(19-39-59(44)69-53-27-35-57(36-28-53)71(63,64)55-31-23-50(67-8)24-32-55)62(6,7)49-20-40-60(45(42-49)12-10-2)70-54-29-37-58(38-30-54)72(65,66)56-33-25-52(26-34-56)68-51-21-17-47(18-22-51)61(4,5)46-15-13-43(3)14-16-46/h9-11,13-42H,2,12H2,1,3-8H3/b11-9+.

What are the key properties of 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene?

4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene has a molecular weight of 995.27 g/mol, XLogP of 15.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene is sourced from PubChem (CID 167424640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).