di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate

C8H16F3O6PS — CID 18988079

IUPACdi(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate
SMILESCC(C)OP(=O)(COS(=O)(=O)C(F)(F)F)OC(C)C
InChIInChI=1S/C8H16F3O6PS/c1-6(2)16-18(12,17-7(3)4)5-15-19(13,14)8(9,10)11/h6-7H,5H2,1-4H3
InChIKeyYPLBHPXCJGNMHL-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.85
Rot. Bonds7

About di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate

di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate (PubChem CID 18988079) has the molecular formula C8H16F3O6PS and a molecular weight of 328.25 g/mol. Its IUPAC name is di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namedi(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate
PubChem CID18988079
Molecular FormulaC8H16F3O6PS
Molecular Weight328.25 g/mol
Exact Mass328.04
IUPAC Namedi(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate
SMILESCC(C)OP(=O)(COS(=O)(=O)C(F)(F)F)OC(C)C
InChIInChI=1S/C8H16F3O6PS/c1-6(2)16-18(12,17-7(3)4)5-15-19(13,14)8(9,10)11/h6-7H,5H2,1-4H3
InChIKeyYPLBHPXCJGNMHL-UHFFFAOYSA-N
XLogP2.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(Diethoxyphosphoryl)methyl trifluoromethanesulfonate
CID 11833487
[2-[Di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl] methanesulfonate
CID 5323722
[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl] methanesulfonate
CID 15939024
Bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl trifluoromethanesulfonate
CID 57517445
Dibutoxyphosphorylmethyl trifluoromethanesulfonate
CID 58708705
Butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid
CID 87235946
Butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid
CID 87766156
Butan-2-yloxy(trifluoromethylsulfonylmethyl)phosphinic acid
CID 88333122
2-Dibutoxyphosphorylethyl trifluoromethanesulfonate
CID 89111600
Dipropoxyphosphorylmethyl trifluoromethanesulfonate
CID 89187321
Dibutoxyphosphanylmethyl trifluoromethanesulfonate
CID 89341391
Oxo-propan-2-yloxy-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)phosphanium
CID 130464344

Frequently Asked Questions

What is the IUPAC name of di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate?
The IUPAC name of di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate (CID 18988079) is di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate.
What is the SMILES notation for di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate?
The canonical SMILES for di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate is CC(C)OP(=O)(COS(=O)(=O)C(F)(F)F)OC(C)C.
What is the InChIKey of di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate?
The InChIKey is YPLBHPXCJGNMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3O6PS/c1-6(2)16-18(12,17-7(3)4)5-15-19(13,14)8(9,10)11/h6-7H,5H2,1-4H3.
What are the key properties of di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate?
di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate has a molecular weight of 328.25 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 18988079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).