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

C19H17BN2O8S2 — CID 52940012

IUPAC4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(B(O)O)c3)cc2)cc1
InChIInChI=1S/C19H17BN2O8S2/c23-19(24)13-4-8-17(9-5-13)31(27,28)21-15-6-10-18(11-7-15)32(29,30)22-16-3-1-2-14(12-16)20(25)26/h1-12,21-22,25-26H,(H,23,24)
InChIKeyCICXSJIUPODKEF-UHFFFAOYSA-N
MW476.30 g/mol
LogP0.67
Rot. Bonds8

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

4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 52940012) has the molecular formula C19H17BN2O8S2 and a molecular weight of 476.30 g/mol. Its IUPAC name is 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
PubChem CID52940012
Molecular FormulaC19H17BN2O8S2
Molecular Weight476.30 g/mol
Exact Mass476.05
IUPAC Name4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(B(O)O)c3)cc2)cc1
InChIInChI=1S/C19H17BN2O8S2/c23-19(24)13-4-8-17(9-5-13)31(27,28)21-15-6-10-18(11-7-15)32(29,30)22-16-3-1-2-14(12-16)20(25)26/h1-12,21-22,25-26H,(H,23,24)
InChIKeyCICXSJIUPODKEF-UHFFFAOYSA-N
XLogP0.67
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 50.67
H-Bond Donors ≤ 55
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-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (CID 52940012) is 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(B(O)O)c3)cc2)cc1.
What is the InChIKey of 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is CICXSJIUPODKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN2O8S2/c23-19(24)13-4-8-17(9-5-13)31(27,28)21-15-6-10-18(11-7-15)32(29,30)22-16-3-1-2-14(12-16)20(25)26/h1-12,21-22,25-26H,(H,23,24).
What are the key properties of 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 476.30 g/mol, XLogP of 0.67, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-boronophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 52940012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).