sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate

C20H9F17NaO4P — CID 101423427

IUPACsodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate
SMILESO=P([O-])(Oc1ccccc1)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C20H10F17O4P.Na/c21-13(22,10-6-8-12(9-7-10)41-42(38,39)40-11-4-2-1-3-5-11)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37;/h1-9H,(H,38,39);/q;+1/p-1
InChIKeyLXIOBZQEGRTLLU-UHFFFAOYSA-M
MW690.22 g/mol
LogP5.08
Rot. Bonds11

About sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate

sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate (PubChem CID 101423427) has the molecular formula C20H9F17NaO4P and a molecular weight of 690.22 g/mol. Its IUPAC name is sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate.

Molecular Properties

Compound Namesodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate
PubChem CID101423427
Molecular FormulaC20H9F17NaO4P
Molecular Weight690.22 g/mol
Exact Mass689.99
IUPAC Namesodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate
SMILESO=P([O-])(Oc1ccccc1)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C20H10F17O4P.Na/c21-13(22,10-6-8-12(9-7-10)41-42(38,39)40-11-4-2-1-3-5-11)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37;/h1-9H,(H,38,39);/q;+1/p-1
InChIKeyLXIOBZQEGRTLLU-UHFFFAOYSA-M
XLogP5.08
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium diphenyl phosphate
CID 23671717
cesium diphenyl phosphate
CID 23664598
diphenyl-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane
CID 10555235
disodium;phenyl phosphate
CID 2724225
tetrasodium phenyl phosphate
CID 172856118
(4-chlorophenyl) phenyl phosphate
CID 71363636
sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate
CID 23696505
[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-phenyldiazene
CID 175052241
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonyl chloride
CID 45379920
cobalt(2+);methyl(phenoxy)phosphinate
CID 140813109
1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
CID 10649896

Frequently Asked Questions

What is the IUPAC name of sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate?
The IUPAC name of sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate (CID 101423427) is sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate.
What is the SMILES notation for sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate?
The canonical SMILES for sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate is O=P([O-])(Oc1ccccc1)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate?
The InChIKey is LXIOBZQEGRTLLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H10F17O4P.Na/c21-13(22,10-6-8-12(9-7-10)41-42(38,39)40-11-4-2-1-3-5-11)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37;/h1-9H,(H,38,39);/q;+1/p-1.
What are the key properties of sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate?
sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate has a molecular weight of 690.22 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] phenyl phosphate is sourced from PubChem (CID 101423427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).