ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate

C15H11F5O3 — CID 143222867

IUPACethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
SMILESCC.O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(O)cc1
InChIInChI=1S/C13H5F5O3.C2H6/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(20)5-1-3-6(19)4-2-5;1-2/h1-4,19H;1-2H3
InChIKeyLJFRPJHXNZWJHX-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.33
Rot. Bonds2

About ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate

ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate (PubChem CID 143222867) has the molecular formula C15H11F5O3 and a molecular weight of 334.24 g/mol. Its IUPAC name is ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate.

Molecular Properties

Compound Nameethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
PubChem CID143222867
Molecular FormulaC15H11F5O3
Molecular Weight334.24 g/mol
Exact Mass334.06
IUPAC Nameethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
SMILESCC.O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(O)cc1
InChIInChI=1S/C13H5F5O3.C2H6/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(20)5-1-3-6(19)4-2-5;1-2/h1-4,19H;1-2H3
InChIKeyLJFRPJHXNZWJHX-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
CID 89011726
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,5-dicarboxylate
CID 11103094
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
CID 71412819
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate
CID 77078459
(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
CID 143457170
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948

Frequently Asked Questions

What is the IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate?
The IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate (CID 143222867) is ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate.
What is the SMILES notation for ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate?
The canonical SMILES for ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate is CC.O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(O)cc1.
What is the InChIKey of ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate?
The InChIKey is LJFRPJHXNZWJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F5O3.C2H6/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(20)5-1-3-6(19)4-2-5;1-2/h1-4,19H;1-2H3.
What are the key properties of ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate?
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate has a molecular weight of 334.24 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate is sourced from PubChem (CID 143222867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).