6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid

C15H8F2O2S — CID 168780830

IUPAC6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(F)c(F)ccc2c1-c1ccccc1
InChIInChI=1S/C15H8F2O2S/c16-10-7-6-9-11(8-4-2-1-3-5-8)14(15(18)19)20-13(9)12(10)17/h1-7H,(H,18,19)
InChIKeyRANNJZBHYOCMOV-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.54
Rot. Bonds2

About 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid

6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid (PubChem CID 168780830) has the molecular formula C15H8F2O2S and a molecular weight of 290.29 g/mol. Its IUPAC name is 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
PubChem CID168780830
Molecular FormulaC15H8F2O2S
Molecular Weight290.29 g/mol
Exact Mass290.02
IUPAC Name6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(F)c(F)ccc2c1-c1ccccc1
InChIInChI=1S/C15H8F2O2S/c16-10-7-6-9-11(8-4-2-1-3-5-8)14(15(18)19)20-13(9)12(10)17/h1-7H,(H,18,19)
InChIKeyRANNJZBHYOCMOV-UHFFFAOYSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid (CID 168780830) is 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2c(F)c(F)ccc2c1-c1ccccc1.
What is the InChIKey of 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is RANNJZBHYOCMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2O2S/c16-10-7-6-9-11(8-4-2-1-3-5-8)14(15(18)19)20-13(9)12(10)17/h1-7H,(H,18,19).
What are the key properties of 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).