bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate

C21H28F3O3PS — CID 158228676

IUPACbis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccccc1[PH2+]c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H27P.CHF3O3S/c1-19(2,3)15-11-7-9-13-17(15)21-18-14-10-8-12-16(18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14,21H,1-6H3;(H,5,6,7)
InChIKeyGECPIECTEMJCGH-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.69
Rot. Bonds2

About bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate

bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate (PubChem CID 158228676) has the molecular formula C21H28F3O3PS and a molecular weight of 448.49 g/mol. Its IUPAC name is bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate
PubChem CID158228676
Molecular FormulaC21H28F3O3PS
Molecular Weight448.49 g/mol
Exact Mass448.14
IUPAC Namebis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccccc1[PH2+]c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H27P.CHF3O3S/c1-19(2,3)15-11-7-9-13-17(15)21-18-14-10-8-12-16(18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14,21H,1-6H3;(H,5,6,7)
InChIKeyGECPIECTEMJCGH-UHFFFAOYSA-N
XLogP4.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.69
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'}

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Related Compounds

trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 21225895
lithium 2-tert-butylbenzenesulfonate
CID 23719371
diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
CID 22239513
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
bis[4-(trifluoromethyl)phenyl]phosphanium;trifluoromethanesulfonate
CID 159279842
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
CID 11787801
CID 11787801
(4-tert-butyl-5-hydroxynaphthalen-1-yl)-dimethylsulfanium;trifluoromethanesulfonate
CID 160680512

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate?
The IUPAC name of bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate (CID 158228676) is bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate?
The canonical SMILES for bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate is CC(C)(C)c1ccccc1[PH2+]c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate?
The InChIKey is GECPIECTEMJCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27P.CHF3O3S/c1-19(2,3)15-11-7-9-13-17(15)21-18-14-10-8-12-16(18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14,21H,1-6H3;(H,5,6,7).
What are the key properties of bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate?
bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate has a molecular weight of 448.49 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylphenyl)phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 158228676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).