3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol

C33H37F5O6S — CID 57025469

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCc1ccc(OCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H37F5O6S/c1-31(24-9-11-25(39)12-10-24)22-44-30-21-26(40)13-16-28(30)29(31)6-3-2-5-23-7-14-27(15-8-23)43-18-20-45(41,42)19-4-17-32(34,35)33(36,37)38/h7-16,21,29,39-40H,2-6,17-20,22H2,1H3
InChIKeyCLXDEKJGKHLTRD-UHFFFAOYSA-N
MW656.71 g/mol
LogP7.72
Rot. Bonds14

About 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol (PubChem CID 57025469) has the molecular formula C33H37F5O6S and a molecular weight of 656.71 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol
PubChem CID57025469
Molecular FormulaC33H37F5O6S
Molecular Weight656.71 g/mol
Exact Mass656.22
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCc1ccc(OCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H37F5O6S/c1-31(24-9-11-25(39)12-10-24)22-44-30-21-26(40)13-16-28(30)29(31)6-3-2-5-23-7-14-27(15-8-23)43-18-20-45(41,42)19-4-17-32(34,35)33(36,37)38/h7-16,21,29,39-40H,2-6,17-20,22H2,1H3
InChIKeyCLXDEKJGKHLTRD-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-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol (CID 57025469) is 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCc1ccc(OCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol?
The InChIKey is CLXDEKJGKHLTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5O6S/c1-31(24-9-11-25(39)12-10-24)22-44-30-21-26(40)13-16-28(30)29(31)6-3-2-5-23-7-14-27(15-8-23)43-18-20-45(41,42)19-4-17-32(34,35)33(36,37)38/h7-16,21,29,39-40H,2-6,17-20,22H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-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-[4-[4-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethoxy]phenyl]butyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 57025469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).