3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol

C33H37F5O6S — CID 22033314

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCOc1ccccc1CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H37F5O6S/c1-31(24-11-13-25(39)14-12-24)22-44-30-21-26(40)15-16-27(30)28(31)9-4-18-43-29-10-3-2-7-23(29)8-5-19-45(41,42)20-6-17-32(34,35)33(36,37)38/h2-3,7,10-16,21,28,39-40H,4-6,8-9,17-20,22H2,1H3
InChIKeyPRWWDWNZLNCEGJ-UHFFFAOYSA-N
MW656.71 g/mol
LogP7.72
Rot. Bonds14

About 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol (PubChem CID 22033314) has the molecular formula C33H37F5O6S and a molecular weight of 656.71 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol
PubChem CID22033314
Molecular FormulaC33H37F5O6S
Molecular Weight656.71 g/mol
Exact Mass656.22
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCOc1ccccc1CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H37F5O6S/c1-31(24-11-13-25(39)14-12-24)22-44-30-21-26(40)15-16-27(30)28(31)9-4-18-43-29-10-3-2-7-23(29)8-5-19-45(41,42)20-6-17-32(34,35)33(36,37)38/h2-3,7,10-16,21,28,39-40H,4-6,8-9,17-20,22H2,1H3
InChIKeyPRWWDWNZLNCEGJ-UHFFFAOYSA-N
XLogP7.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 57.72
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-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol (CID 22033314) is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCOc1ccccc1CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?
The InChIKey is PRWWDWNZLNCEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5O6S/c1-31(24-11-13-25(39)14-12-24)22-44-30-21-26(40)15-16-27(30)28(31)9-4-18-43-29-10-3-2-7-23(29)8-5-19-45(41,42)20-6-17-32(34,35)33(36,37)38/h2-3,7,10-16,21,28,39-40H,4-6,8-9,17-20,22H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol has a molecular weight of 656.71 g/mol, XLogP of 7.72, 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-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).