6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid

C15H5F5O2S — CID 168780834

IUPAC6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H5F5O2S/c16-5-1-2-6-9(3-5)23-14(15(21)22)10(6)11-12(19)7(17)4-8(18)13(11)20/h1-4H,(H,21,22)
InChIKeyPDOXGPRHKMCYFP-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.96
Rot. Bonds2

About 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid

6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780834) has the molecular formula C15H5F5O2S and a molecular weight of 344.26 g/mol. Its IUPAC name is 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780834
Molecular FormulaC15H5F5O2S
Molecular Weight344.26 g/mol
Exact Mass343.99
IUPAC Name6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H5F5O2S/c16-5-1-2-6-9(3-5)23-14(15(21)22)10(6)11-12(19)7(17)4-8(18)13(11)20/h1-4H,(H,21,22)
InChIKeyPDOXGPRHKMCYFP-UHFFFAOYSA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-(2,4,6-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780951
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168781023
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
3-(4-cyano-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780908
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780839
3-(2,3-dihydro-1-benzofuran-5-yl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780971
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate
CID 168781028

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid (CID 168780834) is 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(F)ccc2c1-c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is PDOXGPRHKMCYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F5O2S/c16-5-1-2-6-9(3-5)23-14(15(21)22)10(6)11-12(19)7(17)4-8(18)13(11)20/h1-4H,(H,21,22).
What are the key properties of 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid?
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 344.26 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).