[1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C34H24F3O5PS — CID 5243868

IUPAC[1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1P(=O)(c1ccccc1)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C34H24F3O5PS/c1-41-28-17-9-10-18-30(28)43(38,25-13-3-2-4-14-25)31-22-20-24-12-6-8-16-27(24)33(31)32-26-15-7-5-11-23(26)19-21-29(32)42-44(39,40)34(35,36)37/h2-22H,1H3
InChIKeyNXKTVNWADFQNMJ-UHFFFAOYSA-N
MW632.60 g/mol
LogP7.54
Rot. Bonds7

About [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 5243868) has the molecular formula C34H24F3O5PS and a molecular weight of 632.60 g/mol. Its IUPAC name is [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID5243868
Molecular FormulaC34H24F3O5PS
Molecular Weight632.60 g/mol
Exact Mass632.10
IUPAC Name[1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1P(=O)(c1ccccc1)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C34H24F3O5PS/c1-41-28-17-9-10-18-30(28)43(38,25-13-3-2-4-14-25)31-22-20-24-12-6-8-16-27(24)33(31)32-26-15-7-5-11-23(26)19-21-29(32)42-44(39,40)34(35,36)37/h2-22H,1H3
InChIKeyNXKTVNWADFQNMJ-UHFFFAOYSA-N
XLogP7.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.60
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 5243868) is [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is COc1ccccc1P(=O)(c1ccccc1)c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is NXKTVNWADFQNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3O5PS/c1-41-28-17-9-10-18-30(28)43(38,25-13-3-2-4-14-25)31-22-20-24-12-6-8-16-27(24)33(31)32-26-15-7-5-11-23(26)19-21-29(32)42-44(39,40)34(35,36)37/h2-22H,1H3.
What are the key properties of [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 632.60 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methoxyphenyl)-phenylphosphoryl]naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 5243868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).