(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid

C10H12F12O6P2 — CID 155293680

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
SMILESO=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCP(=O)(O)O
InChIInChI=1S/C10H12F12O6P2/c11-5(12,1-3-29(23,24)25)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)2-4-30(26,27)28/h1-4H2,(H2,23,24,25)(H2,26,27,28)
InChIKeyMWBGECYBTCRCSL-UHFFFAOYSA-N
MW518.12 g/mol
LogP3.93
Rot. Bonds11

About (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid

(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid (PubChem CID 155293680) has the molecular formula C10H12F12O6P2 and a molecular weight of 518.12 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
PubChem CID155293680
Molecular FormulaC10H12F12O6P2
Molecular Weight518.12 g/mol
Exact Mass517.99
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
SMILESO=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCP(=O)(O)O
InChIInChI=1S/C10H12F12O6P2/c11-5(12,1-3-29(23,24)25)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)2-4-30(26,27)28/h1-4H2,(H2,23,24,25)(H2,26,27,28)
InChIKeyMWBGECYBTCRCSL-UHFFFAOYSA-N
XLogP3.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.12
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 157334633
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
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
12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498
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
3,3-dimethylbutylphosphonic acid
CID 15402429
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
3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane-1,10-diamine
CID 15061690

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid (CID 155293680) is (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid is O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCP(=O)(O)O.
What is the InChIKey of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid?
The InChIKey is MWBGECYBTCRCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F12O6P2/c11-5(12,1-3-29(23,24)25)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)2-4-30(26,27)28/h1-4H2,(H2,23,24,25)(H2,26,27,28).
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid?
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid has a molecular weight of 518.12 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid is sourced from PubChem (CID 155293680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).