[[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate

C3H2F9O16P3S3 — CID 87250966

IUPAC[[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate
SMILESO=P(O)(OP(=O)(O)OS(=O)(=O)C(F)(F)F)OP(=O)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H2F9O16P3S3/c4-1(5,6)32(18,19)26-30(15,16)24-29(13,14)25-31(17,27-33(20,21)2(7,8)9)28-34(22,23)3(10,11)12/h(H,13,14)(H,15,16)
InChIKeyJJHFHNSMVVWVOM-UHFFFAOYSA-N
MW654.14 g/mol
LogP1.93
Rot. Bonds10

About [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate

[[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate (PubChem CID 87250966) has the molecular formula C3H2F9O16P3S3 and a molecular weight of 654.14 g/mol. Its IUPAC name is [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate
PubChem CID87250966
Molecular FormulaC3H2F9O16P3S3
Molecular Weight654.14 g/mol
Exact Mass653.76
IUPAC Name[[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate
SMILESO=P(O)(OP(=O)(O)OS(=O)(=O)C(F)(F)F)OP(=O)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H2F9O16P3S3/c4-1(5,6)32(18,19)26-30(15,16)24-29(13,14)25-31(17,27-33(20,21)2(7,8)9)28-34(22,23)3(10,11)12/h(H,13,14)(H,15,16)
InChIKeyJJHFHNSMVVWVOM-UHFFFAOYSA-N
XLogP1.93
TPSA240.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[amino(trifluoromethylsulfonyloxy)phosphoryl] trifluoromethanesulfonate
CID 175318059
2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
CID 19427720
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
methyl(trifluoromethylsulfonyloxymethyl)phosphinic acid
CID 54262047
phosphonooxymethyl trifluoromethanesulfonate
CID 141077875
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
propan-2-yl trifluoromethanesulfonate
CID 10877967
[difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid
CID 87348536
dimethoxyphosphoryl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] methyl phosphate
CID 159233332
ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium
CID 87733443
[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
CID 139957076
diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
CID 139957080

Frequently Asked Questions

What is the IUPAC name of [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate?
The IUPAC name of [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate (CID 87250966) is [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate.
What is the SMILES notation for [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate?
The canonical SMILES for [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate is O=P(O)(OP(=O)(O)OS(=O)(=O)C(F)(F)F)OP(=O)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate?
The InChIKey is JJHFHNSMVVWVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F9O16P3S3/c4-1(5,6)32(18,19)26-30(15,16)24-29(13,14)25-31(17,27-33(20,21)2(7,8)9)28-34(22,23)3(10,11)12/h(H,13,14)(H,15,16).
What are the key properties of [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate?
[[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate has a molecular weight of 654.14 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate is sourced from PubChem (CID 87250966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).