tris(3,3,6,6,6-pentafluorohexyl) phosphate

C18H24F15O4P — CID 139789248

IUPACtris(3,3,6,6,6-pentafluorohexyl) phosphate
SMILESO=P(OCCC(F)(F)CCC(F)(F)F)(OCCC(F)(F)CCC(F)(F)F)OCCC(F)(F)CCC(F)(F)F
InChIInChI=1S/C18H24F15O4P/c19-13(20,1-4-16(25,26)27)7-10-35-38(34,36-11-8-14(21,22)2-5-17(28,29)30)37-12-9-15(23,24)3-6-18(31,32)33/h1-12H2
InChIKeyBEBNJASDHBVURL-UHFFFAOYSA-N
MW620.33 g/mol
LogP9.25
Rot. Bonds18

About tris(3,3,6,6,6-pentafluorohexyl) phosphate

tris(3,3,6,6,6-pentafluorohexyl) phosphate (PubChem CID 139789248) has the molecular formula C18H24F15O4P and a molecular weight of 620.33 g/mol. Its IUPAC name is tris(3,3,6,6,6-pentafluorohexyl) phosphate.

Molecular Properties

Compound Nametris(3,3,6,6,6-pentafluorohexyl) phosphate
PubChem CID139789248
Molecular FormulaC18H24F15O4P
Molecular Weight620.33 g/mol
Exact Mass620.12
IUPAC Nametris(3,3,6,6,6-pentafluorohexyl) phosphate
SMILESO=P(OCCC(F)(F)CCC(F)(F)F)(OCCC(F)(F)CCC(F)(F)F)OCCC(F)(F)CCC(F)(F)F
InChIInChI=1S/C18H24F15O4P/c19-13(20,1-4-16(25,26)27)7-10-35-38(34,36-11-8-14(21,22)2-5-17(28,29)30)37-12-9-15(23,24)3-6-18(31,32)33/h1-12H2
InChIKeyBEBNJASDHBVURL-UHFFFAOYSA-N
XLogP9.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.33
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-dichlorophosphoryloxy-1,1,1-trifluoropropane
CID 58544432
tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
CID 139789253
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
tris(5-hydroxy-3,3-dimethylpentyl) phosphate
CID 139533089
bis(fluoromethyl) 2,2,2-trifluoroethyl phosphate
CID 170100771
6,6,6-trifluorohexyl dihydrogen phosphate
CID 87919212
bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
CID 86232148
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
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 138394217
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
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002

Frequently Asked Questions

What is the IUPAC name of tris(3,3,6,6,6-pentafluorohexyl) phosphate?
The IUPAC name of tris(3,3,6,6,6-pentafluorohexyl) phosphate (CID 139789248) is tris(3,3,6,6,6-pentafluorohexyl) phosphate.
What is the SMILES notation for tris(3,3,6,6,6-pentafluorohexyl) phosphate?
The canonical SMILES for tris(3,3,6,6,6-pentafluorohexyl) phosphate is O=P(OCCC(F)(F)CCC(F)(F)F)(OCCC(F)(F)CCC(F)(F)F)OCCC(F)(F)CCC(F)(F)F.
What is the InChIKey of tris(3,3,6,6,6-pentafluorohexyl) phosphate?
The InChIKey is BEBNJASDHBVURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F15O4P/c19-13(20,1-4-16(25,26)27)7-10-35-38(34,36-11-8-14(21,22)2-5-17(28,29)30)37-12-9-15(23,24)3-6-18(31,32)33/h1-12H2.
What are the key properties of tris(3,3,6,6,6-pentafluorohexyl) phosphate?
tris(3,3,6,6,6-pentafluorohexyl) phosphate has a molecular weight of 620.33 g/mol, XLogP of 9.25, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,3,6,6,6-pentafluorohexyl) phosphate is sourced from PubChem (CID 139789248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).