(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol

C32H35F5O4S2 — CID 59109853

About (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 59109853) has the molecular formula C32H35F5O4S2 and a molecular weight of 642.75 g/mol. Its IUPAC name is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

• Compound Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol
• PubChem CID: 59109853
• Molecular Formula: C32H35F5O4S2
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.19
• IUPAC Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol
• SMILES: C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOc1ccc(OCCSCCCC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C32H35F5O4S2/c1-30(22-5-7-23(38)8-6-22)21-43-29-20-24(39)9-14-27(29)28(30)4-2-16-40-25-10-12-26(13-11-25)41-17-19-42-18-3-15-31(33,34)32(35,36)37/h5-14,20,28,38-39H,2-4,15-19,21H2,1H3/t28-,30-/m1/s1
• InChIKey: VFGDQSMPGJZIOD-PQHLKRTFSA-N
• XLogP: 9.19
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The IUPAC name of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol (CID 59109853) is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol.

What is the SMILES notation for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The canonical SMILES for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOc1ccc(OCCSCCCC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The InChIKey is VFGDQSMPGJZIOD-PQHLKRTFSA-N. The full InChI is InChI=1S/C32H35F5O4S2/c1-30(22-5-7-23(38)8-6-22)21-43-29-20-24(39)9-14-27(29)28(30)4-2-16-40-25-10-12-26(13-11-25)41-17-19-42-18-3-15-31(33,34)32(35,36)37/h5-14,20,28,38-39H,2-4,15-19,21H2,1H3/t28-,30-/m1/s1.

What are the key properties of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 642.75 g/mol, XLogP of 9.19, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 59109853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).