3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid

C11H6ClFO5S — CID 23646651

IUPAC3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1OC(F)C(=O)O
InChIInChI=1S/C11H6ClFO5S/c12-4-1-2-5-6(3-4)19-8(10(14)15)7(5)18-9(13)11(16)17/h1-3,9H,(H,14,15)(H,16,17)
InChIKeySRPGGCLMSAJTFS-UHFFFAOYSA-N
MW304.68 g/mol
LogP3.01
Rot. Bonds4

About 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid

3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 23646651) has the molecular formula C11H6ClFO5S and a molecular weight of 304.68 g/mol. Its IUPAC name is 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID23646651
Molecular FormulaC11H6ClFO5S
Molecular Weight304.68 g/mol
Exact Mass303.96
IUPAC Name3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(Cl)ccc2c1OC(F)C(=O)O
InChIInChI=1S/C11H6ClFO5S/c12-4-1-2-5-6(3-4)19-8(10(14)15)7(5)18-9(13)11(16)17/h1-3,9H,(H,14,15)(H,16,17)
InChIKeySRPGGCLMSAJTFS-UHFFFAOYSA-N
XLogP3.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.68
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid (CID 23646651) is 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(Cl)ccc2c1OC(F)C(=O)O.
What is the InChIKey of 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is SRPGGCLMSAJTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFO5S/c12-4-1-2-5-6(3-4)19-8(10(14)15)7(5)18-9(13)11(16)17/h1-3,9H,(H,14,15)(H,16,17).
What are the key properties of 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid?
3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 304.68 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 23646651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).