12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid

C19H24F17O3P — CID 22630520

IUPAC12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H24F17O3P/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-40(37,38)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-11H2,(H2,37,38,39)
InChIKeyLLUDBZXPNDZBHD-UHFFFAOYSA-N
MW654.34 g/mol
LogP9.07
Rot. Bonds18

About 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid

12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid (PubChem CID 22630520) has the molecular formula C19H24F17O3P and a molecular weight of 654.34 g/mol. Its IUPAC name is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid.

Molecular Properties

Compound Name12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
PubChem CID22630520
Molecular FormulaC19H24F17O3P
Molecular Weight654.34 g/mol
Exact Mass654.12
IUPAC Name12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H24F17O3P/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-40(37,38)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-11H2,(H2,37,38,39)
InChIKeyLLUDBZXPNDZBHD-UHFFFAOYSA-N
XLogP9.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.34
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498
phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 157334633
[(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
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
CID 155293680
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
8,8,8-trifluorooctylphosphonic acid
CID 152742965
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
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
N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 88584535
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid?
The IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid (CID 22630520) is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid.
What is the SMILES notation for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid?
The canonical SMILES for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid is O=P(O)(O)CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid?
The InChIKey is LLUDBZXPNDZBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F17O3P/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-40(37,38)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-11H2,(H2,37,38,39).
What are the key properties of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid?
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid has a molecular weight of 654.34 g/mol, XLogP of 9.07, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid is sourced from PubChem (CID 22630520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).