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

C32H33F5O5S — CID 22033225

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

6,6,7,7,7-pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid (PubChem CID 22033225) has the molecular formula C32H33F5O5S and a molecular weight of 624.67 g/mol. Its IUPAC name is 6,6,7,7,7-pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid.

Molecular Properties

• Compound Name: 6,6,7,7,7-pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid
• PubChem CID: 22033225
• Molecular Formula: C32H33F5O5S
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.20
• IUPAC Name: 6,6,7,7,7-pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid
• SMILES: CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C32H33F5O5S/c1-30(22-8-10-23(38)11-9-22)19-43-27-18-24(39)12-15-26(27)28(30)20-6-13-25(14-7-20)42-17-3-5-21(29(40)41)4-2-16-31(33,34)32(35,36)37/h6-15,18,21,28,38-39H,2-5,16-17,19H2,1H3,(H,40,41)
• InChIKey: REAOSUHWAPEOSG-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	8.52
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-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid?

The IUPAC name of 6,6,7,7,7-pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid (CID 22033225) is 6,6,7,7,7-pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid.

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

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

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

The InChIKey is REAOSUHWAPEOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5O5S/c1-30(22-8-10-23(38)11-9-22)19-43-27-18-24(39)12-15-26(27)28(30)20-6-13-25(14-7-20)42-17-3-5-21(29(40)41)4-2-16-31(33,34)32(35,36)37/h6-15,18,21,28,38-39H,2-5,16-17,19H2,1H3,(H,40,41).

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

6,6,7,7,7-pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid has a molecular weight of 624.67 g/mol, XLogP of 8.52, 12 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-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid is sourced from PubChem (CID 22033225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).