2-borono-1-benzothiophene-7-carboxylic acid

C9H7BO4S — CID 135742159

IUPAC2-borono-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cccc2cc(B(O)O)sc12
InChIInChI=1S/C9H7BO4S/c11-9(12)6-3-1-2-5-4-7(10(13)14)15-8(5)6/h1-4,13-14H,(H,11,12)
InChIKeyXZTNIBFGBAEGAM-UHFFFAOYSA-N
MW222.03 g/mol
LogP0.28
Rot. Bonds2

About 2-borono-1-benzothiophene-7-carboxylic acid

2-borono-1-benzothiophene-7-carboxylic acid (PubChem CID 135742159) has the molecular formula C9H7BO4S and a molecular weight of 222.03 g/mol. Its IUPAC name is 2-borono-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name2-borono-1-benzothiophene-7-carboxylic acid
PubChem CID135742159
Molecular FormulaC9H7BO4S
Molecular Weight222.03 g/mol
Exact Mass222.02
IUPAC Name2-borono-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cccc2cc(B(O)O)sc12
InChIInChI=1S/C9H7BO4S/c11-9(12)6-3-1-2-5-4-7(10(13)14)15-8(5)6/h1-4,13-14H,(H,11,12)
InChIKeyXZTNIBFGBAEGAM-UHFFFAOYSA-N
XLogP0.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-borono-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 2-borono-1-benzothiophene-7-carboxylic acid (CID 135742159) is 2-borono-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 2-borono-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 2-borono-1-benzothiophene-7-carboxylic acid is O=C(O)c1cccc2cc(B(O)O)sc12.
What is the InChIKey of 2-borono-1-benzothiophene-7-carboxylic acid?
The InChIKey is XZTNIBFGBAEGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BO4S/c11-9(12)6-3-1-2-5-4-7(10(13)14)15-8(5)6/h1-4,13-14H,(H,11,12).
What are the key properties of 2-borono-1-benzothiophene-7-carboxylic acid?
2-borono-1-benzothiophene-7-carboxylic acid has a molecular weight of 222.03 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-borono-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 135742159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).