diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C13H25F9O15P2S3 — CID 158528601

IUPACdiethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCOP(=O)(CO)OCC.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H12F3O6PS.C5H13O4P.C2F6O5S2/c1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9;1-3-8-10(7,5-6)9-4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-5H2,1-2H3;6H,3-5H2,1-2H3;
InChIKeyHNBXKMTYZOLDAH-UHFFFAOYSA-N
MW750.46 g/mol
LogP3.98
Rot. Bonds14

About diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 158528601) has the molecular formula C13H25F9O15P2S3 and a molecular weight of 750.46 g/mol. Its IUPAC name is diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namediethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID158528601
Molecular FormulaC13H25F9O15P2S3
Molecular Weight750.46 g/mol
Exact Mass749.97
IUPAC Namediethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCOP(=O)(CO)OCC.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H12F3O6PS.C5H13O4P.C2F6O5S2/c1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9;1-3-8-10(7,5-6)9-4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-5H2,1-2H3;6H,3-5H2,1-2H3;
InChIKeyHNBXKMTYZOLDAH-UHFFFAOYSA-N
XLogP3.98
TPSA212.17 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 158528601) is diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is CCOP(=O)(CO)OCC.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is HNBXKMTYZOLDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3O6PS.C5H13O4P.C2F6O5S2/c1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9;1-3-8-10(7,5-6)9-4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-5H2,1-2H3;6H,3-5H2,1-2H3;.
What are the key properties of diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 750.46 g/mol, XLogP of 3.98, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 158528601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).