(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid

C8H9BO4S — CID 130120957

IUPAC(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid
SMILESO=S1(=O)Cc2ccc(B(O)O)cc2C1
InChIInChI=1S/C8H9BO4S/c10-9(11)8-2-1-6-4-14(12,13)5-7(6)3-8/h1-3,10-11H,4-5H2
InChIKeyCOKUIPWTJCNLTG-UHFFFAOYSA-N
MW212.03 g/mol
LogP-1.21
Rot. Bonds1

About (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid

(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid (PubChem CID 130120957) has the molecular formula C8H9BO4S and a molecular weight of 212.03 g/mol. Its IUPAC name is (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid.

Molecular Properties

Compound Name(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid
PubChem CID130120957
Molecular FormulaC8H9BO4S
Molecular Weight212.03 g/mol
Exact Mass212.03
IUPAC Name(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid
SMILESO=S1(=O)Cc2ccc(B(O)O)cc2C1
InChIInChI=1S/C8H9BO4S/c10-9(11)8-2-1-6-4-14(12,13)5-7(6)3-8/h1-3,10-11H,4-5H2
InChIKeyCOKUIPWTJCNLTG-UHFFFAOYSA-N
XLogP-1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
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 (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid?
The IUPAC name of (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid (CID 130120957) is (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid.
What is the SMILES notation for (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid?
The canonical SMILES for (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid is O=S1(=O)Cc2ccc(B(O)O)cc2C1.
What is the InChIKey of (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid?
The InChIKey is COKUIPWTJCNLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4S/c10-9(11)8-2-1-6-4-14(12,13)5-7(6)3-8/h1-3,10-11H,4-5H2.
What are the key properties of (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid?
(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid has a molecular weight of 212.03 g/mol, XLogP of -1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid is sourced from PubChem (CID 130120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).