benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid

C18H38F6N6O19P7+ — CID 173241498

IUPACbenzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid
SMILESO=P(O)(F)OOn1nnc2ccccc21.O=P(O)(F)O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/C12H24FN3O3P2.C6H5FN3O4P.4FH2O3P/c13-20(17,18)19-21(14-7-1-2-8-14,15-9-3-4-10-15)16-11-5-6-12-16;7-15(11,12)14-13-10-6-4-2-1-3-5(6)8-9-10;4*1-5(2,3)4/h1-12H2;1-4H,(H,11,12);4*(H2,2,3,4)/p+1
InChIKeyIJHRFTJDDZBTHO-UHFFFAOYSA-O
MW973.33 g/mol
LogP4.09
Rot. Bonds8

About benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid

benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid (PubChem CID 173241498) has the molecular formula C18H38F6N6O19P7+ and a molecular weight of 973.33 g/mol. Its IUPAC name is benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid.

Molecular Properties

Compound Namebenzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid
PubChem CID173241498
Molecular FormulaC18H38F6N6O19P7+
Molecular Weight973.33 g/mol
Exact Mass973.03
IUPAC Namebenzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid
SMILESO=P(O)(F)OOn1nnc2ccccc21.O=P(O)(F)O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/C12H24FN3O3P2.C6H5FN3O4P.4FH2O3P/c13-20(17,18)19-21(14-7-1-2-8-14,15-9-3-4-10-15)16-11-5-6-12-16;7-15(11,12)14-13-10-6-4-2-1-3-5(6)8-9-10;4*1-5(2,3)4/h1-12H2;1-4H,(H,11,12);4*(H2,2,3,4)/p+1
InChIKeyIJHRFTJDDZBTHO-UHFFFAOYSA-O
XLogP4.09
TPSA372.84 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.33
LogP ≤ 54.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid?
The IUPAC name of benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid (CID 173241498) is benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid.
What is the SMILES notation for benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid?
The canonical SMILES for benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid is O=P(O)(F)OOn1nnc2ccccc21.O=P(O)(F)O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.
What is the InChIKey of benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid?
The InChIKey is IJHRFTJDDZBTHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24FN3O3P2.C6H5FN3O4P.4FH2O3P/c13-20(17,18)19-21(14-7-1-2-8-14,15-9-3-4-10-15)16-11-5-6-12-16;7-15(11,12)14-13-10-6-4-2-1-3-5(6)8-9-10;4*1-5(2,3)4/h1-12H2;1-4H,(H,11,12);4*(H2,2,3,4)/p+1.
What are the key properties of benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid?
benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid has a molecular weight of 973.33 g/mol, XLogP of 4.09, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid is sourced from PubChem (CID 173241498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).