6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid

C15H8ClFO2S — CID 168780827

IUPAC6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)c(F)cc2c1-c1ccccc1
InChIInChI=1S/C15H8ClFO2S/c16-10-7-12-9(6-11(10)17)13(14(20-12)15(18)19)8-4-2-1-3-5-8/h1-7H,(H,18,19)
InChIKeyHBEWFMPQCJRSJB-UHFFFAOYSA-N
MW306.75 g/mol
LogP5.06
Rot. Bonds2

About 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid

6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid (PubChem CID 168780827) has the molecular formula C15H8ClFO2S and a molecular weight of 306.75 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
PubChem CID168780827
Molecular FormulaC15H8ClFO2S
Molecular Weight306.75 g/mol
Exact Mass305.99
IUPAC Name6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)c(F)cc2c1-c1ccccc1
InChIInChI=1S/C15H8ClFO2S/c16-10-7-12-9(6-11(10)17)13(14(20-12)15(18)19)8-4-2-1-3-5-8/h1-7H,(H,18,19)
InChIKeyHBEWFMPQCJRSJB-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.75
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid (CID 168780827) is 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(Cl)c(F)cc2c1-c1ccccc1.
What is the InChIKey of 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is HBEWFMPQCJRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFO2S/c16-10-7-12-9(6-11(10)17)13(14(20-12)15(18)19)8-4-2-1-3-5-8/h1-7H,(H,18,19).
What are the key properties of 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid?
6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).