[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid

C8H2F17O3P — CID 87155338

IUPAC[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F17O3P/c9-1(3(12,13)6(18,19)20,4(14,15)7(21,22)23)2(10,11)5(16,17)8(24,25)29(26,27)28/h(H2,26,27,28)
InChIKeyOXKCEPJQGSHNLC-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.13
Rot. Bonds6

About [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid

[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid (PubChem CID 87155338) has the molecular formula C8H2F17O3P and a molecular weight of 500.04 g/mol. Its IUPAC name is [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid.

Molecular Properties

Compound Name[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid
PubChem CID87155338
Molecular FormulaC8H2F17O3P
Molecular Weight500.04 g/mol
Exact Mass499.95
IUPAC Name[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F17O3P/c9-1(3(12,13)6(18,19)20,4(14,15)7(21,22)23)2(10,11)5(16,17)8(24,25)29(26,27)28/h(H2,26,27,28)
InChIKeyOXKCEPJQGSHNLC-UHFFFAOYSA-N
XLogP5.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid
CID 163324651
1,1,2,2,3,3,4,4,4-nonafluorobutyl(1,2,2-trifluoroethenyl)phosphinic acid
CID 121284333
1,1,2,2,2-pentafluoroethylphosphonic acid dichloride
CID 53432341
1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid
CID 87154822
(2-chloro-1,1,2,2-tetrafluoroethyl)phosphonic acid
CID 163324645
1,1,1,2,2,2-hexafluoroethane;phosphoric acid
CID 159148142
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107
[(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid
CID 154963374
[dibromo(fluoro)methyl]phosphonic acid
CID 143170448
1,1-difluoroethylphosphonic acid
CID 23183684
[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
CID 87127911
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid?
The IUPAC name of [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid (CID 87155338) is [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid.
What is the SMILES notation for [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid?
The canonical SMILES for [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid is O=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid?
The InChIKey is OXKCEPJQGSHNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F17O3P/c9-1(3(12,13)6(18,19)20,4(14,15)7(21,22)23)2(10,11)5(16,17)8(24,25)29(26,27)28/h(H2,26,27,28).
What are the key properties of [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid?
[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid has a molecular weight of 500.04 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid is sourced from PubChem (CID 87155338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).