4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole

C12H13B2FN2O4S — CID 71242177

IUPAC4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole
SMILESFc1cc(B2OCCCO2)c2nsnc2c1B1OCCCO1
InChIInChI=1S/C12H13B2FN2O4S/c15-9-7-8(13-18-3-1-4-19-13)11-12(17-22-16-11)10(9)14-20-5-2-6-21-14/h7H,1-6H2
InChIKeyDKKOMIMLCIQXGW-UHFFFAOYSA-N
MW321.94 g/mol
LogP0.09
Rot. Bonds2

About 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole

4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 71242177) has the molecular formula C12H13B2FN2O4S and a molecular weight of 321.94 g/mol. Its IUPAC name is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole
PubChem CID71242177
Molecular FormulaC12H13B2FN2O4S
Molecular Weight321.94 g/mol
Exact Mass322.08
IUPAC Name4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole
SMILESFc1cc(B2OCCCO2)c2nsnc2c1B1OCCCO1
InChIInChI=1S/C12H13B2FN2O4S/c15-9-7-8(13-18-3-1-4-19-13)11-12(17-22-16-11)10(9)14-20-5-2-6-21-14/h7H,1-6H2
InChIKeyDKKOMIMLCIQXGW-UHFFFAOYSA-N
XLogP0.09
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.94
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole (CID 71242177) is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole is Fc1cc(B2OCCCO2)c2nsnc2c1B1OCCCO1.
What is the InChIKey of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The InChIKey is DKKOMIMLCIQXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B2FN2O4S/c15-9-7-8(13-18-3-1-4-19-13)11-12(17-22-16-11)10(9)14-20-5-2-6-21-14/h7H,1-6H2.
What are the key properties of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 321.94 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 71242177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).