(4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid

C6H4B2F2N2O4S — CID 71242169

IUPAC(4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid
SMILESOB(O)c1c(F)c(F)c(B(O)O)c2nsnc12
InChIInChI=1S/C6H4B2F2N2O4S/c9-3-1(7(13)14)5-6(12-17-11-5)2(4(3)10)8(15)16/h13-16H
InChIKeySODZPFPZHAFDRO-UHFFFAOYSA-N
MW259.79 g/mol
LogP-2.67
Rot. Bonds2

About (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid

(4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid (PubChem CID 71242169) has the molecular formula C6H4B2F2N2O4S and a molecular weight of 259.79 g/mol. Its IUPAC name is (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid.

Molecular Properties

Compound Name(4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid
PubChem CID71242169
Molecular FormulaC6H4B2F2N2O4S
Molecular Weight259.79 g/mol
Exact Mass260.00
IUPAC Name(4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid
SMILESOB(O)c1c(F)c(F)c(B(O)O)c2nsnc12
InChIInChI=1S/C6H4B2F2N2O4S/c9-3-1(7(13)14)5-6(12-17-11-5)2(4(3)10)8(15)16/h13-16H
InChIKeySODZPFPZHAFDRO-UHFFFAOYSA-N
XLogP-2.67
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.79
LogP ≤ 5-2.67
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-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
The IUPAC name of (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid (CID 71242169) is (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid.
What is the SMILES notation for (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
The canonical SMILES for (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid is OB(O)c1c(F)c(F)c(B(O)O)c2nsnc12.
What is the InChIKey of (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
The InChIKey is SODZPFPZHAFDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4B2F2N2O4S/c9-3-1(7(13)14)5-6(12-17-11-5)2(4(3)10)8(15)16/h13-16H.
What are the key properties of (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid?
(4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid has a molecular weight of 259.79 g/mol, XLogP of -2.67, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-borono-5,6-difluoro-2,1,3-benzothiadiazol-7-yl)boronic acid is sourced from PubChem (CID 71242169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).