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

C33H35F5O5S — CID 22033076

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

6,6,7,7,7-pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid (PubChem CID 22033076) has the molecular formula C33H35F5O5S and a molecular weight of 638.69 g/mol. Its IUPAC name is 6,6,7,7,7-pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid.

Molecular Properties

• Compound Name: 6,6,7,7,7-pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid
• PubChem CID: 22033076
• Molecular Formula: C33H35F5O5S
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.21
• IUPAC Name: 6,6,7,7,7-pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid
• SMILES: CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1c1ccc(OCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C33H35F5O5S/c1-31(23-9-11-24(39)12-10-23)20-44-28-19-25(40)13-16-27(28)29(31)21-7-14-26(15-8-21)43-18-3-2-5-22(30(41)42)6-4-17-32(34,35)33(36,37)38/h7-16,19,22,29,39-40H,2-6,17-18,20H2,1H3,(H,41,42)
• InChIKey: YJYGISVFCORTCB-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	8.91
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-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid?

The IUPAC name of 6,6,7,7,7-pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid (CID 22033076) is 6,6,7,7,7-pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid.

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

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

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

The InChIKey is YJYGISVFCORTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5O5S/c1-31(23-9-11-24(39)12-10-23)20-44-28-19-25(40)13-16-27(28)29(31)21-7-14-26(15-8-21)43-18-3-2-5-22(30(41)42)6-4-17-32(34,35)33(36,37)38/h7-16,19,22,29,39-40H,2-6,17-18,20H2,1H3,(H,41,42).

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

6,6,7,7,7-pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid has a molecular weight of 638.69 g/mol, XLogP of 8.91, 13 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-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid is sourced from PubChem (CID 22033076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).