3,4,7-trichloro-1-benzothiophene-2-carboxylic acid

C9H3Cl3O2S — CID 16770185

IUPAC3,4,7-trichloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(Cl)ccc(Cl)c2c1Cl
InChIInChI=1S/C9H3Cl3O2S/c10-3-1-2-4(11)7-5(3)6(12)8(15-7)9(13)14/h1-2H,(H,13,14)
InChIKeyFNEDAFASSBCDER-UHFFFAOYSA-N
MW281.55 g/mol
LogP4.56
Rot. Bonds1

About 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid

3,4,7-trichloro-1-benzothiophene-2-carboxylic acid (PubChem CID 16770185) has the molecular formula C9H3Cl3O2S and a molecular weight of 281.55 g/mol. Its IUPAC name is 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3,4,7-trichloro-1-benzothiophene-2-carboxylic acid
PubChem CID16770185
Molecular FormulaC9H3Cl3O2S
Molecular Weight281.55 g/mol
Exact Mass279.89
IUPAC Name3,4,7-trichloro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2c(Cl)ccc(Cl)c2c1Cl
InChIInChI=1S/C9H3Cl3O2S/c10-3-1-2-4(11)7-5(3)6(12)8(15-7)9(13)14/h1-2H,(H,13,14)
InChIKeyFNEDAFASSBCDER-UHFFFAOYSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid (CID 16770185) is 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2c(Cl)ccc(Cl)c2c1Cl.
What is the InChIKey of 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is FNEDAFASSBCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3O2S/c10-3-1-2-4(11)7-5(3)6(12)8(15-7)9(13)14/h1-2H,(H,13,14).
What are the key properties of 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid?
3,4,7-trichloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 281.55 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trichloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 16770185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).