6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid

C30H25F5O6S — CID 22718037

About 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid

6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid (PubChem CID 22718037) has the molecular formula C30H25F5O6S and a molecular weight of 608.58 g/mol. Its IUPAC name is 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid.

Molecular Properties

• Compound Name: 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid
• PubChem CID: 22718037
• Molecular Formula: C30H25F5O6S
• Molecular Weight: 608.58 g/mol
• Exact Mass: 608.13
• IUPAC Name: 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid
• SMILES: O=C(c1ccc(OCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
• InChI: InChI=1S/C30H25F5O6S/c31-29(32,30(33,34)35)14-1-2-19(28(39)40)13-15-41-22-10-5-17(6-11-22)26(38)25-23-12-9-21(37)16-24(23)42-27(25)18-3-7-20(36)8-4-18/h3-12,16,19,36-37H,1-2,13-15H2,(H,39,40)
• InChIKey: VODGHQPPSUPAGR-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.58
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid?

The IUPAC name of 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid (CID 22718037) is 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid.

What is the SMILES notation for 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid?

The canonical SMILES for 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid is O=C(c1ccc(OCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.

What is the InChIKey of 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid?

The InChIKey is VODGHQPPSUPAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5O6S/c31-29(32,30(33,34)35)14-1-2-19(28(39)40)13-15-41-22-10-5-17(6-11-22)26(38)25-23-12-9-21(37)16-24(23)42-27(25)18-3-7-20(36)8-4-18/h3-12,16,19,36-37H,1-2,13-15H2,(H,39,40).

What are the key properties of 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid?

6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid has a molecular weight of 608.58 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,7,7,7-pentafluoro-2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]heptanoic acid is sourced from PubChem (CID 22718037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).