2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane

C9H7Cl2F12O4P — CID 166519564

IUPAC2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane
SMILESO=P(Cl)(Cl)OC(COC(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7Cl2F12O4P/c10-28(11,24)27-3(1-25-4(6(12,13)14)7(15,16)17)2-26-5(8(18,19)20)9(21,22)23/h3-5H,1-2H2
InChIKeyQBOGPJZKICBXHM-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.98
Rot. Bonds8

About 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane

2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane (PubChem CID 166519564) has the molecular formula C9H7Cl2F12O4P and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane.

Molecular Properties

Compound Name2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane
PubChem CID166519564
Molecular FormulaC9H7Cl2F12O4P
Molecular Weight509.01 g/mol
Exact Mass507.93
IUPAC Name2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane
SMILESO=P(Cl)(Cl)OC(COC(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7Cl2F12O4P/c10-28(11,24)27-3(1-25-4(6(12,13)14)7(15,16)17)2-26-5(8(18,19)20)9(21,22)23/h3-5H,1-2H2
InChIKeyQBOGPJZKICBXHM-UHFFFAOYSA-N
XLogP5.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane?
The IUPAC name of 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane (CID 166519564) is 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane.
What is the SMILES notation for 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane?
The canonical SMILES for 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane is O=P(Cl)(Cl)OC(COC(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane?
The InChIKey is QBOGPJZKICBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F12O4P/c10-28(11,24)27-3(1-25-4(6(12,13)14)7(15,16)17)2-26-5(8(18,19)20)9(21,22)23/h3-5H,1-2H2.
What are the key properties of 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane?
2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane has a molecular weight of 509.01 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane is sourced from PubChem (CID 166519564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).