2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid

C26H38O16S4 — CID 122471101

About 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid

2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid (PubChem CID 122471101) has the molecular formula C26H38O16S4 and a molecular weight of 734.84 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid
• PubChem CID: 122471101
• Molecular Formula: C26H38O16S4
• Molecular Weight: 734.84 g/mol
• Exact Mass: 734.10
• IUPAC Name: 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid
• SMILES: O=S(=O)(O)CCS(=O)(=O)c1ccc(OCCOCCOCCOCCOCCOc2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C26H38O16S4/c27-43(28,19-21-45(31,32)33)25-5-1-23(2-6-25)41-17-15-39-13-11-37-9-10-38-12-14-40-16-18-42-24-3-7-26(8-4-24)44(29,30)20-22-46(34,35)36/h1-8H,9-22H2,(H,31,32,33)(H,34,35,36)
• InChIKey: SWHVGCNQTVZIHQ-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 232.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.84
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid?

The IUPAC name of 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid (CID 122471101) is 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid.

What is the SMILES notation for 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid?

The canonical SMILES for 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid is O=S(=O)(O)CCS(=O)(=O)c1ccc(OCCOCCOCCOCCOCCOc2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid?

The InChIKey is SWHVGCNQTVZIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O16S4/c27-43(28,19-21-45(31,32)33)25-5-1-23(2-6-25)41-17-15-39-13-11-37-9-10-38-12-14-40-16-18-42-24-3-7-26(8-4-24)44(29,30)20-22-46(34,35)36/h1-8H,9-22H2,(H,31,32,33)(H,34,35,36).

What are the key properties of 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid?

2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid has a molecular weight of 734.84 g/mol, XLogP of 0.53, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 122471101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).