4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C94H124O16S4 — CID 146264780

About 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 146264780) has the molecular formula C94H124O16S4 and a molecular weight of 1638.28 g/mol. Its IUPAC name is 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 146264780
• Molecular Formula: C94H124O16S4
• Molecular Weight: 1638.28 g/mol
• Exact Mass: 1636.78
• IUPAC Name: 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(C2CCCC(C3CCC(c4cc(OS(=O)(=O)c5ccc(C6CCCCCC(C7CCC(c8cc(OC(=O)c9ccc(C%10CCCCCCCCCCC%10)cc9)cc(C9CCCC9)c8S(=O)(=O)O)C7)CCCCC6)cc5)cc(C5CCCCC5)c4S(=O)(=O)O)CC3)C2)cc1
• InChI: InChI=1S/C94H124O16S4/c1-63(2)84-62-89(64(3)55-90(84)111(97,98)99)109-94(96)76-47-41-71(42-48-76)78-36-24-35-77(56-78)70-37-43-74(44-38-70)87-61-82(60-86(91(87)112(100,101)102)72-31-20-13-21-32-72)110-114(106,107)83-53-51-69(52-54-83)66-27-16-11-18-29-67(30-19-12-17-28-66)79-49-50-80(57-79)88-59-81(58-85(73-33-22-23-34-73)92(88)113(103,104)105)108-93(95)75-45-39-68(40-46-75)65-25-14-9-7-5-4-6-8-10-15-26-65/h39-42,45-48,51-55,58-63,65-67,70,72-74,77-80H,4-38,43-44,49-50,56-57H2,1-3H3,(H,97,98,99)(H,100,101,102)(H,103,104,105)
• InChIKey: FJBBOUFEFNCJSX-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 259.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.28
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 146264780) is 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

What is the SMILES notation for 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The canonical SMILES for 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(C2CCCC(C3CCC(c4cc(OS(=O)(=O)c5ccc(C6CCCCCC(C7CCC(c8cc(OC(=O)c9ccc(C%10CCCCCCCCCCC%10)cc9)cc(C9CCCC9)c8S(=O)(=O)O)C7)CCCCC6)cc5)cc(C5CCCCC5)c4S(=O)(=O)O)CC3)C2)cc1.

What is the InChIKey of 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is FJBBOUFEFNCJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H124O16S4/c1-63(2)84-62-89(64(3)55-90(84)111(97,98)99)109-94(96)76-47-41-71(42-48-76)78-36-24-35-77(56-78)70-37-43-74(44-38-70)87-61-82(60-86(91(87)112(100,101)102)72-31-20-13-21-32-72)110-114(106,107)83-53-51-69(52-54-83)66-27-16-11-18-29-67(30-19-12-17-28-66)79-49-50-80(57-79)88-59-81(58-85(73-33-22-23-34-73)92(88)113(103,104)105)108-93(95)75-45-39-68(40-46-75)65-25-14-9-7-5-4-6-8-10-15-26-65/h39-42,45-48,51-55,58-63,65-67,70,72-74,77-80H,4-38,43-44,49-50,56-57H2,1-3H3,(H,97,98,99)(H,100,101,102)(H,103,104,105).

What are the key properties of 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 1638.28 g/mol, XLogP of 24.60, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-[5-[4-[7-[3-[5-(4-cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 146264780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).