6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid

C34H37F5O5S — CID 22033368

About 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid

6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid (PubChem CID 22033368) has the molecular formula C34H37F5O5S and a molecular weight of 652.72 g/mol. Its IUPAC name is 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid.

Molecular Properties

• Compound Name: 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid
• PubChem CID: 22033368
• Molecular Formula: C34H37F5O5S
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.23
• IUPAC Name: 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid
• SMILES: CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C34H37F5O5S/c1-32(24-10-12-25(40)13-11-24)21-45-29-20-26(41)14-17-28(29)30(32)22-8-15-27(16-9-22)44-19-4-2-3-6-23(31(42)43)7-5-18-33(35,36)34(37,38)39/h8-17,20,23,30,40-41H,2-7,18-19,21H2,1H3,(H,42,43)
• InChIKey: MJDHIPZFVDDQQP-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid?

The IUPAC name of 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid (CID 22033368) is 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid.

What is the SMILES notation for 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid?

The canonical SMILES for 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1.

What is the InChIKey of 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid?

The InChIKey is MJDHIPZFVDDQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F5O5S/c1-32(24-10-12-25(40)13-11-24)21-45-29-20-26(41)14-17-28(29)30(32)22-8-15-27(16-9-22)44-19-4-2-3-6-23(31(42)43)7-5-18-33(35,36)34(37,38)39/h8-17,20,23,30,40-41H,2-7,18-19,21H2,1H3,(H,42,43).

What are the key properties of 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid?

6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid has a molecular weight of 652.72 g/mol, XLogP of 9.30, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]pentyl]heptanoic acid is sourced from PubChem (CID 22033368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).