bis(1-adamantyl)phosphanyl trifluoromethanesulfonate

C21H30F3O3PS — CID 178182191

IUPACbis(1-adamantyl)phosphanyl trifluoromethanesulfonate
SMILESO=S(=O)(OP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C21H30F3O3PS/c22-21(23,24)29(25,26)27-28(19-7-13-1-14(8-19)3-15(2-13)9-19)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeyAQZCHHKMXZNLJF-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.19
Rot. Bonds4

About bis(1-adamantyl)phosphanyl trifluoromethanesulfonate

bis(1-adamantyl)phosphanyl trifluoromethanesulfonate (PubChem CID 178182191) has the molecular formula C21H30F3O3PS and a molecular weight of 450.50 g/mol. Its IUPAC name is bis(1-adamantyl)phosphanyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(1-adamantyl)phosphanyl trifluoromethanesulfonate
PubChem CID178182191
Molecular FormulaC21H30F3O3PS
Molecular Weight450.50 g/mol
Exact Mass450.16
IUPAC Namebis(1-adamantyl)phosphanyl trifluoromethanesulfonate
SMILESO=S(=O)(OP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C21H30F3O3PS/c22-21(23,24)29(25,26)27-28(19-7-13-1-14(8-19)3-15(2-13)9-19)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeyAQZCHHKMXZNLJF-UHFFFAOYSA-N
XLogP6.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethylsulfonyl 2-(1-adamantyl)acetate
CID 162562863
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901
methyl 2-(1-adamantyl)propane-2-sulfonate
CID 175329048
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate
CID 175167610
(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate
CID 102621159
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
CID 87817296
CID 87817296
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide
CID 161272172
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)phosphanyl trifluoromethanesulfonate?
The IUPAC name of bis(1-adamantyl)phosphanyl trifluoromethanesulfonate (CID 178182191) is bis(1-adamantyl)phosphanyl trifluoromethanesulfonate.
What is the SMILES notation for bis(1-adamantyl)phosphanyl trifluoromethanesulfonate?
The canonical SMILES for bis(1-adamantyl)phosphanyl trifluoromethanesulfonate is O=S(=O)(OP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of bis(1-adamantyl)phosphanyl trifluoromethanesulfonate?
The InChIKey is AQZCHHKMXZNLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3O3PS/c22-21(23,24)29(25,26)27-28(19-7-13-1-14(8-19)3-15(2-13)9-19)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2.
What are the key properties of bis(1-adamantyl)phosphanyl trifluoromethanesulfonate?
bis(1-adamantyl)phosphanyl trifluoromethanesulfonate has a molecular weight of 450.50 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)phosphanyl trifluoromethanesulfonate is sourced from PubChem (CID 178182191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).