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

C₅₆H₄₆O₁₀S₃ — CID 176631819

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

1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene (PubChem CID 176631819) has the molecular formula C₅₆H₄₆O₁₀S₃ and a molecular weight of 975.18 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene.

Molecular Properties

• Compound Name: 1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene
• PubChem CID: 176631819
• Molecular Formula: C₅₆H₄₆O₁₀S₃
• Molecular Weight: 975.18 g/mol
• Exact Mass: 974.23
• IUPAC Name: 1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene
• SMILES: C=CCc1cc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(C)cc6)cc5)cc4)cc3)c(/C=C/C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C56H46O10S3/c1-5-7-42-37-53(33-35-55(42)65-47-21-29-51(30-22-47)67(57,58)49-25-17-44(63-4)18-26-49)69(61,62)54-34-36-56(43(38-54)8-6-2)66-48-23-31-52(32-24-48)68(59,60)50-27-19-46(20-28-50)64-45-15-13-41(14-16-45)40-11-9-39(3)10-12-40/h5-6,8-38H,1,7H2,2-4H3/b8-6+
• InChIKey: ZTZCYBMMNFSRME-SOFGYWHQSA-N
• XLogP: 13.31
• TPSA: 139.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.18
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene (CID 176631819) is 1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene.

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

The canonical SMILES for 1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene is C=CCc1cc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(C)cc6)cc5)cc4)cc3)c(/C=C/C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1.

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

The InChIKey is ZTZCYBMMNFSRME-SOFGYWHQSA-N. The full InChI is InChI=1S/C56H46O10S3/c1-5-7-42-37-53(33-35-55(42)65-47-21-29-51(30-22-47)67(57,58)49-25-17-44(63-4)18-26-49)69(61,62)54-34-36-56(43(38-54)8-6-2)66-48-23-31-52(32-24-48)68(59,60)50-27-19-46(20-28-50)64-45-15-13-41(14-16-45)40-11-9-39(3)10-12-40/h5-6,8-38H,1,7H2,2-4H3/b8-6+.

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

1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene has a molecular weight of 975.18 g/mol, XLogP of 13.31, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]sulfonyl-2-prop-2-enylbenzene is sourced from PubChem (CID 176631819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176631819 — identifiers, structure, computed properties (public domain)

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