ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane

C19H19F13O6S — CID 160689634

IUPACethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane
SMILESCCC.CCO.CO.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7F8O3S.C6HF5O.C3H8.C2H6O.CH4O/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15;7-1-2(8)4(10)6(12)5(11)3(1)9;1-3-2;1-2-3;1-2/h;12H;3H2,1-2H3;3H,2H2,1H3;2H,1H3
InChIKeyRPFVWKBJRFDWTD-UHFFFAOYSA-N
MW622.40 g/mol
LogP5.72
Rot. Bonds2

About ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane

ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane (PubChem CID 160689634) has the molecular formula C19H19F13O6S and a molecular weight of 622.40 g/mol. Its IUPAC name is ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane.

Molecular Properties

Compound Nameethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane
PubChem CID160689634
Molecular FormulaC19H19F13O6S
Molecular Weight622.40 g/mol
Exact Mass622.07
IUPAC Nameethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane
SMILESCCC.CCO.CO.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7F8O3S.C6HF5O.C3H8.C2H6O.CH4O/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15;7-1-2(8)4(10)6(12)5(11)3(1)9;1-3-2;1-2-3;1-2/h;12H;3H2,1-2H3;3H,2H2,1H3;2H,1H3
InChIKeyRPFVWKBJRFDWTD-UHFFFAOYSA-N
XLogP5.72
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.40
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane?
The IUPAC name of ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane (CID 160689634) is ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane.
What is the SMILES notation for ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane?
The canonical SMILES for ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane is CCC.CCO.CO.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F.Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane?
The InChIKey is RPFVWKBJRFDWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F8O3S.C6HF5O.C3H8.C2H6O.CH4O/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15;7-1-2(8)4(10)6(12)5(11)3(1)9;1-3-2;1-2-3;1-2/h;12H;3H2,1-2H3;3H,2H2,1H3;2H,1H3.
What are the key properties of ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane?
ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane has a molecular weight of 622.40 g/mol, XLogP of 5.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane is sourced from PubChem (CID 160689634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).