ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate

C13H26F3O4PS — CID 139185368

IUPACditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate
SMILESCC(C)(C)[PH+]([C@H]1CCCO1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25OP.CHF3O3S/c1-11(2,3)14(12(4,5)6)10-8-7-9-13-10;2-1(3,4)8(5,6)7/h10H,7-9H2,1-6H3;(H,5,6,7)/t10-;/m0./s1
InChIKeyFFZPHWVSBIHHOY-PPHPATTJSA-N
MW366.38 g/mol
LogP3.99
Rot. Bonds1

About ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate

ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate (PubChem CID 139185368) has the molecular formula C13H26F3O4PS and a molecular weight of 366.38 g/mol. Its IUPAC name is ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate
PubChem CID139185368
Molecular FormulaC13H26F3O4PS
Molecular Weight366.38 g/mol
Exact Mass366.12
IUPAC Nameditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate
SMILESCC(C)(C)[PH+]([C@H]1CCCO1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25OP.CHF3O3S/c1-11(2,3)14(12(4,5)6)10-8-7-9-13-10;2-1(3,4)8(5,6)7/h10H,7-9H2,1-6H3;(H,5,6,7)/t10-;/m0./s1
InChIKeyFFZPHWVSBIHHOY-PPHPATTJSA-N
XLogP3.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 19044031
1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate
CID 139194925
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
CID 169446995
tetrakis(acetonitrile);copper;trifluoromethanesulfonate
CID 15900616
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
erbium(3+);tris(trifluoromethanesulfonate);hydrate
CID 141284699
oxygen(2-);bis(trifluoromethanesulfonate);zirconium(4+)
CID 24866233
lanthanum(3+);trifluoromethanesulfonate;hydrate
CID 22625223

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate?
The IUPAC name of ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate (CID 139185368) is ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate?
The canonical SMILES for ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate is CC(C)(C)[PH+]([C@H]1CCCO1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate?
The InChIKey is FFZPHWVSBIHHOY-PPHPATTJSA-N. The full InChI is InChI=1S/C12H25OP.CHF3O3S/c1-11(2,3)14(12(4,5)6)10-8-7-9-13-10;2-1(3,4)8(5,6)7/h10H,7-9H2,1-6H3;(H,5,6,7)/t10-;/m0./s1.
What are the key properties of ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate?
ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate has a molecular weight of 366.38 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(2S)-oxolan-2-yl]phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 139185368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).