1-benzothiophene-4,6-dicarboxylic acid

C10H6O4S — CID 139992435

IUPAC1-benzothiophene-4,6-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2ccsc2c1
InChIInChI=1S/C10H6O4S/c11-9(12)5-3-7(10(13)14)6-1-2-15-8(6)4-5/h1-4H,(H,11,12)(H,13,14)
InChIKeyVKCASLHLRUWDPW-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.30
Rot. Bonds2

About 1-benzothiophene-4,6-dicarboxylic acid

1-benzothiophene-4,6-dicarboxylic acid (PubChem CID 139992435) has the molecular formula C10H6O4S and a molecular weight of 222.22 g/mol. Its IUPAC name is 1-benzothiophene-4,6-dicarboxylic acid.

Molecular Properties

Compound Name1-benzothiophene-4,6-dicarboxylic acid
PubChem CID139992435
Molecular FormulaC10H6O4S
Molecular Weight222.22 g/mol
Exact Mass222.00
IUPAC Name1-benzothiophene-4,6-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2ccsc2c1
InChIInChI=1S/C10H6O4S/c11-9(12)5-3-7(10(13)14)6-1-2-15-8(6)4-5/h1-4H,(H,11,12)(H,13,14)
InChIKeyVKCASLHLRUWDPW-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-4,6-dicarboxylic acid?
The IUPAC name of 1-benzothiophene-4,6-dicarboxylic acid (CID 139992435) is 1-benzothiophene-4,6-dicarboxylic acid.
What is the SMILES notation for 1-benzothiophene-4,6-dicarboxylic acid?
The canonical SMILES for 1-benzothiophene-4,6-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c2ccsc2c1.
What is the InChIKey of 1-benzothiophene-4,6-dicarboxylic acid?
The InChIKey is VKCASLHLRUWDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O4S/c11-9(12)5-3-7(10(13)14)6-1-2-15-8(6)4-5/h1-4H,(H,11,12)(H,13,14).
What are the key properties of 1-benzothiophene-4,6-dicarboxylic acid?
1-benzothiophene-4,6-dicarboxylic acid has a molecular weight of 222.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-4,6-dicarboxylic acid is sourced from PubChem (CID 139992435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).