(2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate

C12H5F5O2S — CID 10470503

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H5F5O2S/c13-7-8(14)10(16)12(11(17)9(7)15)19-6(18)3-5-1-2-20-4-5/h1-2,4H,3H2
InChIKeyQBQSGGVPCORTAZ-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.59
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate

(2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate (PubChem CID 10470503) has the molecular formula C12H5F5O2S and a molecular weight of 308.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate
PubChem CID10470503
Molecular FormulaC12H5F5O2S
Molecular Weight308.23 g/mol
Exact Mass307.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H5F5O2S/c13-7-8(14)10(16)12(11(17)9(7)15)19-6(18)3-5-1-2-20-4-5/h1-2,4H,3H2
InChIKeyQBQSGGVPCORTAZ-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
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

[(2S)-2-methylbutyl] 2-thiophen-3-ylacetate
CID 101245181
methane;methanol;methyl 2-thiophen-3-ylacetate;2-thiophen-3-ylacetic acid
CID 157188448
1-(4-fluorophenyl)-3-thiophen-3-ylpropan-2-one
CID 62622073
1,1,1-trifluoro-3-thiophen-3-ylpropan-2-one
CID 14399209
1,1-difluoro-3-thiophen-3-ylpropan-2-one
CID 61055642
(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate
CID 138457468
(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate
CID 87805473
1-(2,5-difluorophenyl)-3-thiophen-3-ylpropan-2-one
CID 105082505
(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
CID 138517790
sodium 2-oxo-3-thiophen-3-ylpropanoate
CID 59933677
N,N-diethyl-2-thiophen-3-ylacetamide
CID 60635955
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4668327

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate (CID 10470503) is (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate?
The InChIKey is QBQSGGVPCORTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F5O2S/c13-7-8(14)10(16)12(11(17)9(7)15)19-6(18)3-5-1-2-20-4-5/h1-2,4H,3H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate?
(2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate has a molecular weight of 308.23 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-thiophen-3-ylacetate is sourced from PubChem (CID 10470503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).