(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid

C7H6BNO5S — CID 164680331

IUPAC(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
SMILESO=S1(=O)N=C(OB(O)O)c2ccccc21
InChIInChI=1S/C7H6BNO5S/c10-8(11)14-7-5-3-1-2-4-6(5)15(12,13)9-7/h1-4,10-11H
InChIKeyVNQLCOASAOQXEW-UHFFFAOYSA-N
MW227.01 g/mol
LogP-0.88
Rot. Bonds1

About (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid

(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid (PubChem CID 164680331) has the molecular formula C7H6BNO5S and a molecular weight of 227.01 g/mol. Its IUPAC name is (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid.

Molecular Properties

Compound Name(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
PubChem CID164680331
Molecular FormulaC7H6BNO5S
Molecular Weight227.01 g/mol
Exact Mass227.01
IUPAC Name(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
SMILESO=S1(=O)N=C(OB(O)O)c2ccccc21
InChIInChI=1S/C7H6BNO5S/c10-8(11)14-7-5-3-1-2-4-6(5)15(12,13)9-7/h1-4,10-11H
InChIKeyVNQLCOASAOQXEW-UHFFFAOYSA-N
XLogP-0.88
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.01
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid?
The IUPAC name of (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid (CID 164680331) is (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid.
What is the SMILES notation for (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid?
The canonical SMILES for (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid is O=S1(=O)N=C(OB(O)O)c2ccccc21.
What is the InChIKey of (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid?
The InChIKey is VNQLCOASAOQXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO5S/c10-8(11)14-7-5-3-1-2-4-6(5)15(12,13)9-7/h1-4,10-11H.
What are the key properties of (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid?
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid has a molecular weight of 227.01 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid is sourced from PubChem (CID 164680331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).