azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid

C8H10F13NO3P+ — CID 157334633

IUPACazanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
SMILESO=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8H6F13O3P.H3N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H2,22,23,24);1H3/p+1
InChIKeyBFRRIIHSRIORBI-UHFFFAOYSA-O
MW446.12 g/mol
LogP4.67
Rot. Bonds7

About azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid

azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid (PubChem CID 157334633) has the molecular formula C8H10F13NO3P+ and a molecular weight of 446.12 g/mol. Its IUPAC name is azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid.

Molecular Properties

Compound Nameazanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
PubChem CID157334633
Molecular FormulaC8H10F13NO3P+
Molecular Weight446.12 g/mol
Exact Mass446.02
IUPAC Nameazanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
SMILESO=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8H6F13O3P.H3N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H2,22,23,24);1H3/p+1
InChIKeyBFRRIIHSRIORBI-UHFFFAOYSA-O
XLogP4.67
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.12
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
CID 155293680
N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 88584535
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520
12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
CID 163324485
sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
CID 138394806
azane;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl) hydrogen phosphate
CID 170846542
azane;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl dihydrogen phosphate
CID 170848590
[(10S,11R)-13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptadecafluoro-10-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-11-(9-phosphonononyl)icosyl]phosphonic acid
CID 172674883
bis(N-ethylethanamine);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dihydrogen phosphate
CID 118123548
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-amine
CID 154642605

Frequently Asked Questions

What is the IUPAC name of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The IUPAC name of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid (CID 157334633) is azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid.
What is the SMILES notation for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The canonical SMILES for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid is O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The InChIKey is BFRRIIHSRIORBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6F13O3P.H3N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H2,22,23,24);1H3/p+1.
What are the key properties of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid has a molecular weight of 446.12 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid is sourced from PubChem (CID 157334633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).