4-[(3-boronophenyl)sulfamoyl]benzoic acid

C13H12BNO6S — CID 52940008

IUPAC4-[(3-boronophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)cc1
InChIInChI=1S/C13H12BNO6S/c16-13(17)9-4-6-12(7-5-9)22(20,21)15-11-3-1-2-10(8-11)14(18)19/h1-8,15,18-19H,(H,16,17)
InChIKeyMFXIOQADMLRRPJ-UHFFFAOYSA-N
MW321.12 g/mol
LogP-0.13
Rot. Bonds5

About 4-[(3-boronophenyl)sulfamoyl]benzoic acid

4-[(3-boronophenyl)sulfamoyl]benzoic acid (PubChem CID 52940008) has the molecular formula C13H12BNO6S and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-[(3-boronophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-boronophenyl)sulfamoyl]benzoic acid
PubChem CID52940008
Molecular FormulaC13H12BNO6S
Molecular Weight321.12 g/mol
Exact Mass321.05
IUPAC Name4-[(3-boronophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)cc1
InChIInChI=1S/C13H12BNO6S/c16-13(17)9-4-6-12(7-5-9)22(20,21)15-11-3-1-2-10(8-11)14(18)19/h1-8,15,18-19H,(H,16,17)
InChIKeyMFXIOQADMLRRPJ-UHFFFAOYSA-N
XLogP-0.13
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
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 4-[(3-boronophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-boronophenyl)sulfamoyl]benzoic acid (CID 52940008) is 4-[(3-boronophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-boronophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-boronophenyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)cc1.
What is the InChIKey of 4-[(3-boronophenyl)sulfamoyl]benzoic acid?
The InChIKey is MFXIOQADMLRRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO6S/c16-13(17)9-4-6-12(7-5-9)22(20,21)15-11-3-1-2-10(8-11)14(18)19/h1-8,15,18-19H,(H,16,17).
What are the key properties of 4-[(3-boronophenyl)sulfamoyl]benzoic acid?
4-[(3-boronophenyl)sulfamoyl]benzoic acid has a molecular weight of 321.12 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-boronophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 52940008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).