(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate

C37H24F3O3PS — CID 72749670

IUPAC(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1-c1c(cccc1P(c1ccccc1)c1ccccc1)-c1ccccc1-c1ccccc1-2)C(F)(F)F
InChIInChI=1S/C37H24F3O3PS/c38-37(39,40)45(41,42)43-33-23-11-21-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)32-22-12-24-34(36(32)35(31)33)44(25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-24H/b28-27-,31-29-,32-30-,36-35-
InChIKeyDDILCFPPHFXGDC-SHYYWDPISA-N
MW636.63 g/mol
LogP8.65
Rot. Bonds5

About (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate

(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate (PubChem CID 72749670) has the molecular formula C37H24F3O3PS and a molecular weight of 636.63 g/mol. Its IUPAC name is (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate
PubChem CID72749670
Molecular FormulaC37H24F3O3PS
Molecular Weight636.63 g/mol
Exact Mass636.11
IUPAC Name(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1-c1c(cccc1P(c1ccccc1)c1ccccc1)-c1ccccc1-c1ccccc1-2)C(F)(F)F
InChIInChI=1S/C37H24F3O3PS/c38-37(39,40)45(41,42)43-33-23-11-21-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)32-22-12-24-34(36(32)35(31)33)44(25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-24H/b28-27-,31-29-,32-30-,36-35-
InChIKeyDDILCFPPHFXGDC-SHYYWDPISA-N
XLogP8.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
CID 138470127
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
acetic acid;[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;ruthenium
CID 10865680
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128
[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;sulfane
CID 134828499
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
2-diphenylphosphanyl-6-methoxyphenol
CID 58759318

Frequently Asked Questions

What is the IUPAC name of (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate (CID 72749670) is (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c1-c1c(cccc1P(c1ccccc1)c1ccccc1)-c1ccccc1-c1ccccc1-2)C(F)(F)F.
What is the InChIKey of (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate?
The InChIKey is DDILCFPPHFXGDC-SHYYWDPISA-N. The full InChI is InChI=1S/C37H24F3O3PS/c38-37(39,40)45(41,42)43-33-23-11-21-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)32-22-12-24-34(36(32)35(31)33)44(25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-24H/b28-27-,31-29-,32-30-,36-35-.
What are the key properties of (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate?
(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate has a molecular weight of 636.63 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 72749670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).