[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid

C12H11BN2O6S — CID 52940009

IUPAC[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(B(O)O)c2)c1
InChIInChI=1S/C12H11BN2O6S/c16-13(17)9-3-1-4-10(7-9)14-22(20,21)12-6-2-5-11(8-12)15(18)19/h1-8,14,16-17H
InChIKeyAQFNQEHXDLOIDW-UHFFFAOYSA-N
MW322.11 g/mol
LogP0.08
Rot. Bonds5

About [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid

[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid (PubChem CID 52940009) has the molecular formula C12H11BN2O6S and a molecular weight of 322.11 g/mol. Its IUPAC name is [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
PubChem CID52940009
Molecular FormulaC12H11BN2O6S
Molecular Weight322.11 g/mol
Exact Mass322.04
IUPAC Name[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(B(O)O)c2)c1
InChIInChI=1S/C12H11BN2O6S/c16-13(17)9-3-1-4-10(7-9)14-22(20,21)12-6-2-5-11(8-12)15(18)19/h1-8,14,16-17H
InChIKeyAQFNQEHXDLOIDW-UHFFFAOYSA-N
XLogP0.08
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21065045
8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 13152136

Frequently Asked Questions

What is the IUPAC name of [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid (CID 52940009) is [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(B(O)O)c2)c1.
What is the InChIKey of [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid?
The InChIKey is AQFNQEHXDLOIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O6S/c16-13(17)9-3-1-4-10(7-9)14-22(20,21)12-6-2-5-11(8-12)15(18)19/h1-8,14,16-17H.
What are the key properties of [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid?
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid has a molecular weight of 322.11 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 52940009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).