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

C32H35F5O5S2 — CID 22033039

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCOc1ccc(OCCS(=O)CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H35F5O5S2/c1-30(22-5-7-23(38)8-6-22)21-43-29-20-24(39)9-14-27(29)28(30)4-2-16-41-25-10-12-26(13-11-25)42-17-19-44(40)18-3-15-31(33,34)32(35,36)37/h5-14,20,28,38-39H,2-4,15-19,21H2,1H3
InChIKeyACTXECDBXKNUQY-UHFFFAOYSA-N
MW658.75 g/mol
LogP8.21
Rot. Bonds14

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

3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22033039) has the molecular formula C32H35F5O5S2 and a molecular weight of 658.75 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22033039
Molecular FormulaC32H35F5O5S2
Molecular Weight658.75 g/mol
Exact Mass658.18
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCOc1ccc(OCCS(=O)CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H35F5O5S2/c1-30(22-5-7-23(38)8-6-22)21-43-29-20-24(39)9-14-27(29)28(30)4-2-16-41-25-10-12-26(13-11-25)42-17-19-44(40)18-3-15-31(33,34)32(35,36)37/h5-14,20,28,38-39H,2-4,15-19,21H2,1H3
InChIKeyACTXECDBXKNUQY-UHFFFAOYSA-N
XLogP8.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol (CID 22033039) is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCOc1ccc(OCCS(=O)CCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is ACTXECDBXKNUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5O5S2/c1-30(22-5-7-23(38)8-6-22)21-43-29-20-24(39)9-14-27(29)28(30)4-2-16-41-25-10-12-26(13-11-25)42-17-19-44(40)18-3-15-31(33,34)32(35,36)37/h5-14,20,28,38-39H,2-4,15-19,21H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 658.75 g/mol, XLogP of 8.21, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).