6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol

C31H29F5O4S — CID 11387760

IUPAC6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H29F5O4S/c32-30(33,31(34,35)36)16-3-19-41-18-2-1-17-39-25-10-12-26(13-11-25)40-29-27(21-4-7-23(37)8-5-21)14-6-22-20-24(38)9-15-28(22)29/h4-15,20,37-38H,1-3,16-19H2
InChIKeyPSGFCWYPBYQXEY-UHFFFAOYSA-N
MW592.63 g/mol
LogP9.58
Rot. Bonds13

About 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol

6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol (PubChem CID 11387760) has the molecular formula C31H29F5O4S and a molecular weight of 592.63 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol
PubChem CID11387760
Molecular FormulaC31H29F5O4S
Molecular Weight592.63 g/mol
Exact Mass592.17
IUPAC Name6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol
SMILESOc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H29F5O4S/c32-30(33,31(34,35)36)16-3-19-41-18-2-1-17-39-25-10-12-26(13-11-25)40-29-27(21-4-7-23(37)8-5-21)14-6-22-20-24(38)9-15-28(22)29/h4-15,20,37-38H,1-3,16-19H2
InChIKeyPSGFCWYPBYQXEY-UHFFFAOYSA-N
XLogP9.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 59.58
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 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
The IUPAC name of 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol (CID 11387760) is 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol.
What is the SMILES notation for 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
The canonical SMILES for 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol is Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
The InChIKey is PSGFCWYPBYQXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5O4S/c32-30(33,31(34,35)36)16-3-19-41-18-2-1-17-39-25-10-12-26(13-11-25)40-29-27(21-4-7-23(37)8-5-21)14-6-22-20-24(38)9-15-28(22)29/h4-15,20,37-38H,1-3,16-19H2.
What are the key properties of 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol has a molecular weight of 592.63 g/mol, XLogP of 9.58, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol is sourced from PubChem (CID 11387760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).