[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid

C23H24F3O4PS — CID 171932832

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H23OP.CHF3O3S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)
InChIKeyGYSOZKXACOKYKR-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.02
Rot. Bonds4

About [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid

[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid (PubChem CID 171932832) has the molecular formula C23H24F3O4PS and a molecular weight of 484.48 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid
PubChem CID171932832
Molecular FormulaC23H24F3O4PS
Molecular Weight484.48 g/mol
Exact Mass484.11
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H23OP.CHF3O3S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)
InChIKeyGYSOZKXACOKYKR-UHFFFAOYSA-N
XLogP5.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
CID 171923746
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 171928092
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171929353
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
2,2-dimethylpropane;triphenylphosphane
CID 143924519
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid (CID 171932832) is [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid is CC(C)(C)Oc1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid?
The InChIKey is GYSOZKXACOKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23OP.CHF3O3S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7).
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid?
[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid has a molecular weight of 484.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid is sourced from PubChem (CID 171932832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).