[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate

C33H49F3O4S — CID 22342190

IUPAC[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(Cc2ccccc2)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H49F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-39-31-25-23-30(24-26-31)32(28-29-21-18-17-19-22-29)40-41(37,38)33(34,35)36/h17-19,21-26,32H,2-16,20,27-28H2,1H3
InChIKeyFZZFHWGVYSHREU-UHFFFAOYSA-N
MW598.81 g/mol
LogP10.48
Rot. Bonds23

About [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate

[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate (PubChem CID 22342190) has the molecular formula C33H49F3O4S and a molecular weight of 598.81 g/mol. Its IUPAC name is [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate
PubChem CID22342190
Molecular FormulaC33H49F3O4S
Molecular Weight598.81 g/mol
Exact Mass598.33
IUPAC Name[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(Cc2ccccc2)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H49F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-39-31-25-23-30(24-26-31)32(28-29-21-18-17-19-22-29)40-41(37,38)33(34,35)36/h17-19,21-26,32H,2-16,20,27-28H2,1H3
InChIKeyFZZFHWGVYSHREU-UHFFFAOYSA-N
XLogP10.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
CID 18458495
2-(4-butoxyphenyl)-N-hydroxy-3-phenylpropanamide
CID 53315833
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
azane;pentoxybenzene;sulfuric acid
CID 173020031
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate?
The IUPAC name of [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate (CID 22342190) is [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate?
The canonical SMILES for [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCCOc1ccc(C(Cc2ccccc2)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate?
The InChIKey is FZZFHWGVYSHREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-39-31-25-23-30(24-26-31)32(28-29-21-18-17-19-22-29)40-41(37,38)33(34,35)36/h17-19,21-26,32H,2-16,20,27-28H2,1H3.
What are the key properties of [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate?
[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate has a molecular weight of 598.81 g/mol, XLogP of 10.48, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate is sourced from PubChem (CID 22342190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).