3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol

C33H37F5O5S — CID 22033183

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol
SMILESCCC(c1ccc(OCCCS(=O)CCCC(F)(F)C(F)(F)F)cc1)C1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1
InChIInChI=1S/C33H37F5O5S/c1-3-27(30-28-15-12-25(40)20-29(28)43-21-31(30,2)23-8-10-24(39)11-9-23)22-6-13-26(14-7-22)42-17-5-19-44(41)18-4-16-32(34,35)33(36,37)38/h6-15,20,27,30,39-40H,3-5,16-19,21H2,1-2H3
InChIKeyYTGGZFYGRYSQGM-UHFFFAOYSA-N
MW640.71 g/mol
LogP8.22
Rot. Bonds13

About 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol (PubChem CID 22033183) has the molecular formula C33H37F5O5S and a molecular weight of 640.71 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol
PubChem CID22033183
Molecular FormulaC33H37F5O5S
Molecular Weight640.71 g/mol
Exact Mass640.23
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol
SMILESCCC(c1ccc(OCCCS(=O)CCCC(F)(F)C(F)(F)F)cc1)C1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1
InChIInChI=1S/C33H37F5O5S/c1-3-27(30-28-15-12-25(40)20-29(28)43-21-31(30,2)23-8-10-24(39)11-9-23)22-6-13-26(14-7-22)42-17-5-19-44(41)18-4-16-32(34,35)33(36,37)38/h6-15,20,27,30,39-40H,3-5,16-19,21H2,1-2H3
InChIKeyYTGGZFYGRYSQGM-UHFFFAOYSA-N
XLogP8.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol (CID 22033183) is 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol is CCC(c1ccc(OCCCS(=O)CCCC(F)(F)C(F)(F)F)cc1)C1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol?
The InChIKey is YTGGZFYGRYSQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5O5S/c1-3-27(30-28-15-12-25(40)20-29(28)43-21-31(30,2)23-8-10-24(39)11-9-23)22-6-13-26(14-7-22)42-17-5-19-44(41)18-4-16-32(34,35)33(36,37)38/h6-15,20,27,30,39-40H,3-5,16-19,21H2,1-2H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol has a molecular weight of 640.71 g/mol, XLogP of 8.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).