dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate

C32H38F3O3PS — CID 139185371

IUPACdicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(C(c2ccccc2)(c2ccccc2)[PH+](C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C31H37P.CHF3O3S/c1-6-16-26(17-7-1)31(27-18-8-2-9-19-27,28-20-10-3-11-21-28)32(29-22-12-4-13-23-29)30-24-14-5-15-25-30;2-1(3,4)8(5,6)7/h1-3,6-11,16-21,29-30H,4-5,12-15,22-25H2;(H,5,6,7)
InChIKeyRYWIVJCQNOIUNF-UHFFFAOYSA-N
MW590.69 g/mol
LogP8.91
Rot. Bonds6

About dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate

dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate (PubChem CID 139185371) has the molecular formula C32H38F3O3PS and a molecular weight of 590.69 g/mol. Its IUPAC name is dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate
PubChem CID139185371
Molecular FormulaC32H38F3O3PS
Molecular Weight590.69 g/mol
Exact Mass590.22
IUPAC Namedicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(C(c2ccccc2)(c2ccccc2)[PH+](C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C31H37P.CHF3O3S/c1-6-16-26(17-7-1)31(27-18-8-2-9-19-27,28-20-10-3-11-21-28)32(29-22-12-4-13-23-29)30-24-14-5-15-25-30;2-1(3,4)8(5,6)7/h1-3,6-11,16-21,29-30H,4-5,12-15,22-25H2;(H,5,6,7)
InChIKeyRYWIVJCQNOIUNF-UHFFFAOYSA-N
XLogP8.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 58.91
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate?
The IUPAC name of dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate (CID 139185371) is dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate?
The canonical SMILES for dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(C(c2ccccc2)(c2ccccc2)[PH+](C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate?
The InChIKey is RYWIVJCQNOIUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37P.CHF3O3S/c1-6-16-26(17-7-1)31(27-18-8-2-9-19-27,28-20-10-3-11-21-28)32(29-22-12-4-13-23-29)30-24-14-5-15-25-30;2-1(3,4)8(5,6)7/h1-3,6-11,16-21,29-30H,4-5,12-15,22-25H2;(H,5,6,7).
What are the key properties of dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate?
dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate has a molecular weight of 590.69 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(trityl)phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 139185371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).