4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid

C20H18B2N2O12S2 — CID 46890119

IUPAC4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(B(O)O)cc1NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c1
InChIInChI=1S/C20H18B2N2O12S2/c25-19(26)15-6-4-11(21(29)30)8-17(15)23-37(33,34)13-2-1-3-14(10-13)38(35,36)24-18-9-12(22(31)32)5-7-16(18)20(27)28/h1-10,23-24,29-32H,(H,25,26)(H,27,28)
InChIKeyIROXFGUWDWAEHG-UHFFFAOYSA-N
MW564.12 g/mol
LogP-1.96
Rot. Bonds10

About 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid

4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 46890119) has the molecular formula C20H18B2N2O12S2 and a molecular weight of 564.12 g/mol. Its IUPAC name is 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID46890119
Molecular FormulaC20H18B2N2O12S2
Molecular Weight564.12 g/mol
Exact Mass564.05
IUPAC Name4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(B(O)O)cc1NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c1
InChIInChI=1S/C20H18B2N2O12S2/c25-19(26)15-6-4-11(21(29)30)8-17(15)23-37(33,34)13-2-1-3-14(10-13)38(35,36)24-18-9-12(22(31)32)5-7-16(18)20(27)28/h1-10,23-24,29-32H,(H,25,26)(H,27,28)
InChIKeyIROXFGUWDWAEHG-UHFFFAOYSA-N
XLogP-1.96
TPSA247.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.12
LogP ≤ 5-1.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid (CID 46890119) is 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccc(B(O)O)cc1NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c1.
What is the InChIKey of 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is IROXFGUWDWAEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18B2N2O12S2/c25-19(26)15-6-4-11(21(29)30)8-17(15)23-37(33,34)13-2-1-3-14(10-13)38(35,36)24-18-9-12(22(31)32)5-7-16(18)20(27)28/h1-10,23-24,29-32H,(H,25,26)(H,27,28).
What are the key properties of 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid?
4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 564.12 g/mol, XLogP of -1.96, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-borono-2-[[3-[(5-borono-2-carboxyphenyl)sulfamoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 46890119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).