(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane

C10H12B2F2N2O4S — CID 71244244

IUPAC(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane
SMILESCOB(OC)c1c(F)c(F)c(B(OC)OC)c2nsnc12
InChIInChI=1S/C10H12B2F2N2O4S/c1-17-11(18-2)5-7(13)8(14)6(12(19-3)20-4)10-9(5)15-21-16-10/h1-4H3
InChIKeyJQWKNTVSNCMDFG-UHFFFAOYSA-N
MW315.90 g/mol
LogP-0.05
Rot. Bonds6

About (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane

(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane (PubChem CID 71244244) has the molecular formula C10H12B2F2N2O4S and a molecular weight of 315.90 g/mol. Its IUPAC name is (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane.

Molecular Properties

Compound Name(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane
PubChem CID71244244
Molecular FormulaC10H12B2F2N2O4S
Molecular Weight315.90 g/mol
Exact Mass316.07
IUPAC Name(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane
SMILESCOB(OC)c1c(F)c(F)c(B(OC)OC)c2nsnc12
InChIInChI=1S/C10H12B2F2N2O4S/c1-17-11(18-2)5-7(13)8(14)6(12(19-3)20-4)10-9(5)15-21-16-10/h1-4H3
InChIKeyJQWKNTVSNCMDFG-UHFFFAOYSA-N
XLogP-0.05
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.90
LogP ≤ 5-0.05
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-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane?
The IUPAC name of (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane (CID 71244244) is (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane.
What is the SMILES notation for (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane?
The canonical SMILES for (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane is COB(OC)c1c(F)c(F)c(B(OC)OC)c2nsnc12.
What is the InChIKey of (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane?
The InChIKey is JQWKNTVSNCMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12B2F2N2O4S/c1-17-11(18-2)5-7(13)8(14)6(12(19-3)20-4)10-9(5)15-21-16-10/h1-4H3.
What are the key properties of (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane?
(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane has a molecular weight of 315.90 g/mol, XLogP of -0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)-dimethoxyborane is sourced from PubChem (CID 71244244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).