4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid

C23H16F34O6P2 — CID 11815626

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid
SMILESO=P(O)(CP(=O)(O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(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/C23H16F34O6P2/c24-8(25,10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)20(48,49)22(52,53)54)3-1-5-62-64(58,59)7-65(60,61)63-6-2-4-9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(46,47)21(50,51)23(55,56)57/h1-7H2,(H,58,59)(H,60,61)
InChIKeyJTPQPZKWOKNHPY-UHFFFAOYSA-N
MW1096.25 g/mol
LogP12.93
Rot. Bonds24

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid (PubChem CID 11815626) has the molecular formula C23H16F34O6P2 and a molecular weight of 1096.25 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid
PubChem CID11815626
Molecular FormulaC23H16F34O6P2
Molecular Weight1096.25 g/mol
Exact Mass1095.99
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid
SMILESO=P(O)(CP(=O)(O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(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/C23H16F34O6P2/c24-8(25,10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)20(48,49)22(52,53)54)3-1-5-62-64(58,59)7-65(60,61)63-6-2-4-9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(46,47)21(50,51)23(55,56)57/h1-7H2,(H,58,59)(H,60,61)
InChIKeyJTPQPZKWOKNHPY-UHFFFAOYSA-N
XLogP12.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.25
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid with MolForge

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Related Compounds

12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
CID 135360664
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
tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
CID 139789253
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233
2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 10009680
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
disodium;2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecoxy)ethoxy]ethyl dihydrogen phosphate
CID 165364131
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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid (CID 11815626) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid is O=P(O)(CP(=O)(O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(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 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
The InChIKey is JTPQPZKWOKNHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F34O6P2/c24-8(25,10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)20(48,49)22(52,53)54)3-1-5-62-64(58,59)7-65(60,61)63-6-2-4-9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(46,47)21(50,51)23(55,56)57/h1-7H2,(H,58,59)(H,60,61).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid has a molecular weight of 1096.25 g/mol, XLogP of 12.93, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 11815626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).