(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid

C13H5F5O2S — CID 43169990

IUPAC(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1c(F)c(F)c(F)c(F)c1F)c1cccs1
InChIInChI=1S/C13H5F5O2S/c14-8-6(9(15)11(17)12(18)10(8)16)4-5(13(19)20)7-2-1-3-21-7/h1-4H,(H,19,20)/b5-4-
InChIKeyGHVGUHZROCSGKS-PLNGDYQASA-N
MW320.24 g/mol
LogP4.07
Rot. Bonds3

About (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 43169990) has the molecular formula C13H5F5O2S and a molecular weight of 320.24 g/mol. Its IUPAC name is (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID43169990
Molecular FormulaC13H5F5O2S
Molecular Weight320.24 g/mol
Exact Mass319.99
IUPAC Name(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1c(F)c(F)c(F)c(F)c1F)c1cccs1
InChIInChI=1S/C13H5F5O2S/c14-8-6(9(15)11(17)12(18)10(8)16)4-5(13(19)20)7-2-1-3-21-7/h1-4H,(H,19,20)/b5-4-
InChIKeyGHVGUHZROCSGKS-PLNGDYQASA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-methylpyrrol-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43350577
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 77113620
(E)-3-(3-methylthiophen-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343993
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 114017993
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 43169990) is (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1c(F)c(F)c(F)c(F)c1F)c1cccs1.
What is the InChIKey of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is GHVGUHZROCSGKS-PLNGDYQASA-N. The full InChI is InChI=1S/C13H5F5O2S/c14-8-6(9(15)11(17)12(18)10(8)16)4-5(13(19)20)7-2-1-3-21-7/h1-4H,(H,19,20)/b5-4-.
What are the key properties of (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 320.24 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 43169990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).