bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)

C56H48F6O10P2S2 — CID 139075927

IUPACbis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)
SMILESCOc1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C27H24O2P.2CHF3O3S/c2*1-29-23-19-17-22(18-20-23)27(28)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;2*2-1(3,4)8(5,6)7/h2*2-20H,21H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyNCLCGIMBZLKWLI-UHFFFAOYSA-L
MW1121.06 g/mol
LogP9.85
Rot. Bonds14

About bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)

bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate) (PubChem CID 139075927) has the molecular formula C56H48F6O10P2S2 and a molecular weight of 1121.06 g/mol. Its IUPAC name is bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)
PubChem CID139075927
Molecular FormulaC56H48F6O10P2S2
Molecular Weight1121.06 g/mol
Exact Mass1120.21
IUPAC Namebis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)
SMILESCOc1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C27H24O2P.2CHF3O3S/c2*1-29-23-19-17-22(18-20-23)27(28)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;2*2-1(3,4)8(5,6)7/h2*2-20H,21H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyNCLCGIMBZLKWLI-UHFFFAOYSA-L
XLogP9.85
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.06
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate) (CID 139075927) is bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate) is COc1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)?
The InChIKey is NCLCGIMBZLKWLI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H24O2P.2CHF3O3S/c2*1-29-23-19-17-22(18-20-23)27(28)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;2*2-1(3,4)8(5,6)7/h2*2-20H,21H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate)?
bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate) has a molecular weight of 1121.06 g/mol, XLogP of 9.85, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-(4-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139075927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).