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

C28H19F3O4S — CID 139086941

IUPAC[1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(OCc2ccccc2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C28H19F3O4S/c29-28(30,31)36(32,33)35-25-17-15-21-11-5-7-13-23(21)27(25)26-22-12-6-4-10-20(22)14-16-24(26)34-18-19-8-2-1-3-9-19/h1-17H,18H2
InChIKeyNCZMDORJSBEFAT-UHFFFAOYSA-N
MW508.52 g/mol
LogP7.47
Rot. Bonds6

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

[1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 139086941) has the molecular formula C28H19F3O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID139086941
Molecular FormulaC28H19F3O4S
Molecular Weight508.52 g/mol
Exact Mass508.10
IUPAC Name[1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(OCc2ccccc2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C28H19F3O4S/c29-28(30,31)36(32,33)35-25-17-15-21-11-5-7-13-23(21)27(25)26-22-12-6-4-10-20(22)14-16-24(26)34-18-19-8-2-1-3-9-19/h1-17H,18H2
InChIKeyNCZMDORJSBEFAT-UHFFFAOYSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 57.47
H-Bond Donors ≤ 50
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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Related Compounds

2,2'-Dimethoxy-1,1'-binaphthyl
CID 235616
(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
3H-Naphtho[2,1-b]pyran, 3,3-diphenyl-
CID 3104870
2-[1-[2-(2-Hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 316690
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-diol, 16,17-dimethoxy-, 5,10-bis(hydrogen sulfate), sodium salt (1:2)
CID 102279
2,16,30-Trioxaheptacyclo[16.12.0.01,14.03,12.06,11.020,29.021,26]triaconta-3(12),4,6,8,10,13,18,20(29),21,23,25,27-dodecaene
CID 162643851
14-(4-Methoxyphenyl)-14H-dibenzo[a,j]xanthene
CID 340717
14-Phenyl-14H-dibenzo[a,j]xanthene
CID 12406405
3-Phenyl-1H-naphtho[2,1-b]pyran
CID 14472235
1,3-diphenyl-1H-benzo[f]chromene
CID 102235412
Dinaphthylene dioxide
CID 240798
2'-Diphenylphosphinyl-2-trifluoromethanesulfonyloxy-1,1'-binaphthyl
CID 10438576

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 139086941) is [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1c(OCc2ccccc2)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is NCZMDORJSBEFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3O4S/c29-28(30,31)36(32,33)35-25-17-15-21-11-5-7-13-23(21)27(25)26-22-12-6-4-10-20(22)14-16-24(26)34-18-19-8-2-1-3-9-19/h1-17H,18H2.
What are the key properties of [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 508.52 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139086941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).