bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol

C9H7F14O4P — CID 175360213

IUPACbis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol
SMILESO=P(CO)(OC(F)(F)C(F)(F)CC(F)(F)F)OC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C9H7F14O4P/c10-4(11,1-6(14,15)16)8(20,21)26-28(25,3-24)27-9(22,23)5(12,13)2-7(17,18)19/h24H,1-3H2
InChIKeyULYCJMHNYAYGGH-UHFFFAOYSA-N
MW476.10 g/mol
LogP5.52
Rot. Bonds9

About bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol

bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol (PubChem CID 175360213) has the molecular formula C9H7F14O4P and a molecular weight of 476.10 g/mol. Its IUPAC name is bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol.

Molecular Properties

Compound Namebis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol
PubChem CID175360213
Molecular FormulaC9H7F14O4P
Molecular Weight476.10 g/mol
Exact Mass475.99
IUPAC Namebis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol
SMILESO=P(CO)(OC(F)(F)C(F)(F)CC(F)(F)F)OC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C9H7F14O4P/c10-4(11,1-6(14,15)16)8(20,21)26-28(25,3-24)27-9(22,23)5(12,13)2-7(17,18)19/h24H,1-3H2
InChIKeyULYCJMHNYAYGGH-UHFFFAOYSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.10
LogP ≤ 55.52
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol?
The IUPAC name of bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol (CID 175360213) is bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol.
What is the SMILES notation for bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol?
The canonical SMILES for bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol is O=P(CO)(OC(F)(F)C(F)(F)CC(F)(F)F)OC(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol?
The InChIKey is ULYCJMHNYAYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F14O4P/c10-4(11,1-6(14,15)16)8(20,21)26-28(25,3-24)27-9(22,23)5(12,13)2-7(17,18)19/h24H,1-3H2.
What are the key properties of bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol?
bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol has a molecular weight of 476.10 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol is sourced from PubChem (CID 175360213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).