[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate

C21H13F3O4S — CID 11668881

IUPAC[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C21H13F3O4S/c22-21(23,24)29(26,27)28-18-12-10-14-6-2-4-8-16(14)20(18)19-15-7-3-1-5-13(15)9-11-17(19)25/h1-12,25H
InChIKeyUCAFHAJNSMNEIJ-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.59
Rot. Bonds3

About [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 11668881) has the molecular formula C21H13F3O4S and a molecular weight of 418.39 g/mol. Its IUPAC name is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID11668881
Molecular FormulaC21H13F3O4S
Molecular Weight418.39 g/mol
Exact Mass418.05
IUPAC Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C21H13F3O4S/c22-21(23,24)29(26,27)28-18-12-10-14-6-2-4-8-16(14)20(18)19-15-7-3-1-5-13(15)9-11-17(19)25/h1-12,25H
InChIKeyUCAFHAJNSMNEIJ-UHFFFAOYSA-N
XLogP5.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.59
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 [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 11668881) is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is UCAFHAJNSMNEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O4S/c22-21(23,24)29(26,27)28-18-12-10-14-6-2-4-8-16(14)20(18)19-15-7-3-1-5-13(15)9-11-17(19)25/h1-12,25H.
What are the key properties of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 418.39 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11668881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).