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

C33H22F3O4PS — CID 10438576

IUPAC[1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C33H22F3O4PS/c34-33(35,36)42(38,39)40-29-21-19-23-11-7-9-17-27(23)31(29)32-28-18-10-8-12-24(28)20-22-30(32)41(37,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-22H
InChIKeyIFOWUIAXTBAXDM-UHFFFAOYSA-N
MW602.57 g/mol
LogP7.53
Rot. Bonds6

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

[1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 10438576) has the molecular formula C33H22F3O4PS and a molecular weight of 602.57 g/mol. Its IUPAC name is [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID10438576
Molecular FormulaC33H22F3O4PS
Molecular Weight602.57 g/mol
Exact Mass602.09
IUPAC Name[1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C33H22F3O4PS/c34-33(35,36)42(38,39)40-29-21-19-23-11-7-9-17-27(23)31(29)32-28-18-10-8-12-24(28)20-22-30(32)41(37,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-22H
InChIKeyIFOWUIAXTBAXDM-UHFFFAOYSA-N
XLogP7.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
2'-Diphenylphosphinyl-2-hydroxy-1,1'-binaphthyl
CID 4417985
(S)-(+)-3,3'-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1'-binaphthyl-2,2'-diyl hydrogenphosphate
CID 11468389
Sodium diphenanthren-9-yl phosphate
CID 153309827
Benzo(a)pyrenyl-1-sulfate
CID 125144
Methylenedi-1,2-naphthalenediyl dibenzenesulfonate
CID 1619077
Benzo(a)pyrene, 3-hydroxy-, sulfate
CID 148960
2-(1-Naphthyl)-1,1'-biphenyl-3-ol trifluoromethanesulfonate
CID 10982848
Phenanthren-9-yl trifluoromethanesulfonate
CID 14174947
(R)-(-)-1,1'-Bi-2-naphthyl dimethanesulfonate
CID 15258354
Anthracene-2,6-diyl Bis(trifluoromethanesulfonate)
CID 57587335
Bis(3-phenylnaphthalen-2-yl) hydrogen phosphate
CID 177646412

Frequently Asked Questions

What is the IUPAC name of [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 10438576) is [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=P(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is IFOWUIAXTBAXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3O4PS/c34-33(35,36)42(38,39)40-29-21-19-23-11-7-9-17-27(23)31(29)32-28-18-10-8-12-24(28)20-22-30(32)41(37,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-22H.
What are the key properties of [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 602.57 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-diphenylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10438576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).