5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid

C67H72O20S6 — CID 89201501

About 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid

5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid (PubChem CID 89201501) has the molecular formula C67H72O20S6 and a molecular weight of 1389.69 g/mol. Its IUPAC name is 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid
• PubChem CID: 89201501
• Molecular Formula: C67H72O20S6
• Molecular Weight: 1389.69 g/mol
• Exact Mass: 1388.29
• IUPAC Name: 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid
• SMILES: CCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(OC(C)(C)C(C)(CC)c5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(C)(C)c8ccc(OC(C)(C)C)cc8)cc7)c(S(=O)(=O)O)c6)cc5S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
• InChI: InChI=1S/C67H72O20S6/c1-13-64(6,7)55-35-31-51(39-59(55)90(72,73)74)88(68,69)53-33-37-57(61(41-53)92(78,79)80)84-47-23-15-43(16-24-47)44-17-25-50(26-18-44)87-66(10,11)67(12,14-2)56-36-32-52(40-60(56)91(75,76)77)89(70,71)54-34-38-58(62(42-54)93(81,82)83)85-48-27-19-45(20-28-48)65(8,9)46-21-29-49(30-22-46)86-63(3,4)5/h15-42H,13-14H2,1-12H3,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)
• InChIKey: UNZUPLRASGBJGL-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 322.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.69
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid?

The IUPAC name of 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid (CID 89201501) is 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid is CCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(OC(C)(C)C(C)(CC)c5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(C)(C)c8ccc(OC(C)(C)C)cc8)cc7)c(S(=O)(=O)O)c6)cc5S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.

What is the InChIKey of 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid?

The InChIKey is UNZUPLRASGBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72O20S6/c1-13-64(6,7)55-35-31-51(39-59(55)90(72,73)74)88(68,69)53-33-37-57(61(41-53)92(78,79)80)84-47-23-15-43(16-24-47)44-17-25-50(26-18-44)87-66(10,11)67(12,14-2)56-36-32-52(40-60(56)91(75,76)77)89(70,71)54-34-38-58(62(42-54)93(81,82)83)85-48-27-19-45(20-28-48)65(8,9)46-21-29-49(30-22-46)86-63(3,4)5/h15-42H,13-14H2,1-12H3,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83).

What are the key properties of 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid?

5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid has a molecular weight of 1389.69 g/mol, XLogP of 14.31, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[2,3-dimethyl-3-[4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-sulfophenyl]pentan-2-yl]oxyphenyl]phenoxy]-3-sulfophenyl]sulfonyl-2-(2-methylbutan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 89201501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).