ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate

C26H15F15O7 — CID 175297388

IUPACethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate
SMILESCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCO.O=COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2.C8H3F5O2.C7HF5O2.C2H6O/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;8-2-3(9)5(11)7(14-1-13)6(12)4(2)10;1-2-3/h2H2,1H3;1H3;1H;3H,2H2,1H3
InChIKeyMUZBQURCCVOFAT-UHFFFAOYSA-N
MW724.37 g/mol
LogP6.92
Rot. Bonds5

About ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate

ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate (PubChem CID 175297388) has the molecular formula C26H15F15O7 and a molecular weight of 724.37 g/mol. Its IUPAC name is ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate.

Molecular Properties

Compound Nameethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate
PubChem CID175297388
Molecular FormulaC26H15F15O7
Molecular Weight724.37 g/mol
Exact Mass724.06
IUPAC Nameethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate
SMILESCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCO.O=COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2.C8H3F5O2.C7HF5O2.C2H6O/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;8-2-3(9)5(11)7(14-1-13)6(12)4(2)10;1-2-3/h2H2,1H3;1H3;1H;3H,2H2,1H3
InChIKeyMUZBQURCCVOFAT-UHFFFAOYSA-N
XLogP6.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.37
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate?
The IUPAC name of ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate (CID 175297388) is ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate.
What is the SMILES notation for ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate?
The canonical SMILES for ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate is CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCO.O=COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate?
The InChIKey is MUZBQURCCVOFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2.C8H3F5O2.C7HF5O2.C2H6O/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;8-2-3(9)5(11)7(14-1-13)6(12)4(2)10;1-2-3/h2H2,1H3;1H3;1H;3H,2H2,1H3.
What are the key properties of ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate?
ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate has a molecular weight of 724.37 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate is sourced from PubChem (CID 175297388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).