[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate

C23H23F3O4S — CID 46205800

IUPAC[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3O4S/c24-23(25,26)31(28,29)30-20-13-9-18(10-14-20)22(17-7-11-19(27)12-8-17)21-15-3-1-4-16(21)6-2-5-15/h7-16,27H,1-6H2
InChIKeyBNPSUHZPQAFYMC-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.02
Rot. Bonds4

About [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate

[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 46205800) has the molecular formula C23H23F3O4S and a molecular weight of 452.49 g/mol. Its IUPAC name is [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate
PubChem CID46205800
Molecular FormulaC23H23F3O4S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Name[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3O4S/c24-23(25,26)31(28,29)30-20-13-9-18(10-14-20)22(17-7-11-19(27)12-8-17)21-15-3-1-4-16(21)6-2-5-15/h7-16,27H,1-6H2
InChIKeyBNPSUHZPQAFYMC-UHFFFAOYSA-N
XLogP6.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate (CID 46205800) is [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is BNPSUHZPQAFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O4S/c24-23(25,26)31(28,29)30-20-13-9-18(10-14-20)22(17-7-11-19(27)12-8-17)21-15-3-1-4-16(21)6-2-5-15/h7-16,27H,1-6H2.
What are the key properties of [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate?
[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 452.49 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 46205800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).