[2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate

C9H16F5O6PS — CID 44517132

IUPAC[2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F5O6PS/c1-6(2)19-21(15,20-7(3)4)8(10,11)5-18-22(16,17)9(12,13)14/h6-7H,5H2,1-4H3
InChIKeyACLYOQBKIVGACZ-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.49
Rot. Bonds8

About [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate

[2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate (PubChem CID 44517132) has the molecular formula C9H16F5O6PS and a molecular weight of 378.25 g/mol. Its IUPAC name is [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate
PubChem CID44517132
Molecular FormulaC9H16F5O6PS
Molecular Weight378.25 g/mol
Exact Mass378.03
IUPAC Name[2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F5O6PS/c1-6(2)19-21(15,20-7(3)4)8(10,11)5-18-22(16,17)9(12,13)14/h6-7H,5H2,1-4H3
InChIKeyACLYOQBKIVGACZ-UHFFFAOYSA-N
XLogP3.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate (CID 44517132) is [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate is CC(C)OP(=O)(OC(C)C)C(F)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate?
The InChIKey is ACLYOQBKIVGACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F5O6PS/c1-6(2)19-21(15,20-7(3)4)8(10,11)5-18-22(16,17)9(12,13)14/h6-7H,5H2,1-4H3.
What are the key properties of [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate?
[2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate has a molecular weight of 378.25 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 44517132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).