(4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid

C6H5B2FN2O4S — CID 71242175

IUPAC(4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid
SMILESOB(O)c1cc(F)c(B(O)O)c2nsnc12
InChIInChI=1S/C6H5B2FN2O4S/c9-3-1-2(7(12)13)5-6(11-16-10-5)4(3)8(14)15/h1,12-15H
InChIKeySINXNDGUIVYHEO-UHFFFAOYSA-N
MW241.80 g/mol
LogP-2.81
Rot. Bonds2

About (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid

(4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid (PubChem CID 71242175) has the molecular formula C6H5B2FN2O4S and a molecular weight of 241.80 g/mol. Its IUPAC name is (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid.

Molecular Properties

Compound Name(4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid
PubChem CID71242175
Molecular FormulaC6H5B2FN2O4S
Molecular Weight241.80 g/mol
Exact Mass242.01
IUPAC Name(4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid
SMILESOB(O)c1cc(F)c(B(O)O)c2nsnc12
InChIInChI=1S/C6H5B2FN2O4S/c9-3-1-2(7(12)13)5-6(11-16-10-5)4(3)8(14)15/h1,12-15H
InChIKeySINXNDGUIVYHEO-UHFFFAOYSA-N
XLogP-2.81
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.80
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
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-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
The IUPAC name of (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid (CID 71242175) is (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid.
What is the SMILES notation for (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
The canonical SMILES for (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid is OB(O)c1cc(F)c(B(O)O)c2nsnc12.
What is the InChIKey of (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
The InChIKey is SINXNDGUIVYHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5B2FN2O4S/c9-3-1-2(7(12)13)5-6(11-16-10-5)4(3)8(14)15/h1,12-15H.
What are the key properties of (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
(4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid has a molecular weight of 241.80 g/mol, XLogP of -2.81, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid is sourced from PubChem (CID 71242175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).