2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid

C23H34F4O14S — CID 170089143

About 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid (PubChem CID 170089143) has the molecular formula C23H34F4O14S and a molecular weight of 642.57 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid
• PubChem CID: 170089143
• Molecular Formula: C23H34F4O14S
• Molecular Weight: 642.57 g/mol
• Exact Mass: 642.16
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(CO)OCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C23H34F4O14S/c24-17-19(26)22(42(31,32)33)20(27)18(25)21(17)41-23(30)16(15-29)40-14-13-39-12-11-38-10-9-37-8-7-36-6-5-35-4-3-34-2-1-28/h16,28-29H,1-15H2,(H,31,32,33)
• InChIKey: IVGMPHSORKIAFG-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 185.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid (CID 170089143) is 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(CO)OCCOCCOCCOCCOCCOCCOCCO.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid?

The InChIKey is IVGMPHSORKIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O14S/c24-17-19(26)22(42(31,32)33)20(27)18(25)21(17)41-23(30)16(15-29)40-14-13-39-12-11-38-10-9-37-8-7-36-6-5-35-4-3-34-2-1-28/h16,28-29H,1-15H2,(H,31,32,33).

What are the key properties of 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid?

2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid has a molecular weight of 642.57 g/mol, XLogP of -0.14, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[3-hydroxy-2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).