sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate

C13H9F17NaO5P — CID 23698433

IUPACsodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate
SMILESO=P([O-])(OCC1CO1)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.[Na+]
InChIInChI=1S/C13H10F17O5P.Na/c14-4(6(16)17)5(15)8(19,20)10(23,24)12(27,28)13(29,30)11(25,26)9(21,22)7(18)35-36(31,32)34-2-3-1-33-3;/h3-7H,1-2H2,(H,31,32);/q;+1/p-1
InChIKeyOEBOQXXBURQWKQ-UHFFFAOYSA-M
MW622.14 g/mol
LogP1.94
Rot. Bonds14

About sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate

sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate (PubChem CID 23698433) has the molecular formula C13H9F17NaO5P and a molecular weight of 622.14 g/mol. Its IUPAC name is sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate.

Molecular Properties

Compound Namesodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate
PubChem CID23698433
Molecular FormulaC13H9F17NaO5P
Molecular Weight622.14 g/mol
Exact Mass621.98
IUPAC Namesodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate
SMILESO=P([O-])(OCC1CO1)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.[Na+]
InChIInChI=1S/C13H10F17O5P.Na/c14-4(6(16)17)5(15)8(19,20)10(23,24)12(27,28)13(29,30)11(25,26)9(21,22)7(18)35-36(31,32)34-2-3-1-33-3;/h3-7H,1-2H2,(H,31,32);/q;+1/p-1
InChIKeyOEBOQXXBURQWKQ-UHFFFAOYSA-M
XLogP1.94
TPSA71.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.14
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate?
The IUPAC name of sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate (CID 23698433) is sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate.
What is the SMILES notation for sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate?
The canonical SMILES for sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate is O=P([O-])(OCC1CO1)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.[Na+].
What is the InChIKey of sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate?
The InChIKey is OEBOQXXBURQWKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10F17O5P.Na/c14-4(6(16)17)5(15)8(19,20)10(23,24)12(27,28)13(29,30)11(25,26)9(21,22)7(18)35-36(31,32)34-2-3-1-33-3;/h3-7H,1-2H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate?
sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate has a molecular weight of 622.14 g/mol, XLogP of 1.94, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl oxiran-2-ylmethyl phosphate is sourced from PubChem (CID 23698433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).