CID 89107790

C6H5BN2O4S — CID 89107790

IUPAC—
SMILES[B]S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H5BN2O4S/c7-14(12,13)8-5-2-1-3-6(4-5)9(10)11/h1-4,8H
InChIKeyUWCZNNSDUNYIMT-UHFFFAOYSA-N
MW212.00 g/mol
LogP0.42
Rot. Bonds3

About CID 89107790

CID 89107790 (PubChem CID 89107790) has the molecular formula C6H5BN2O4S and a molecular weight of 212.00 g/mol.

Molecular Properties

Compound NameCID 89107790
PubChem CID89107790
Molecular FormulaC6H5BN2O4S
Molecular Weight212.00 g/mol
Exact Mass212.01
IUPAC Name—
SMILES[B]S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H5BN2O4S/c7-14(12,13)8-5-2-1-3-6(4-5)9(10)11/h1-4,8H
InChIKeyUWCZNNSDUNYIMT-UHFFFAOYSA-N
XLogP0.42
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.00
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze CID 89107790 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(dimethylsulfamoylamino)-3-nitrobenzene
CID 721778
N-(3-nitrophenyl)propane-2-sulfonamide
CID 62998710
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
CID 58015538
CID 58015538
2-[(3-nitrophenyl)sulfamoyl]propanoic acid
CID 54947217
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
hydrazine;bis((3-nitrophenyl)hydrazine);hydrate
CID 158997537
silver 3-nitrobenzenesulfonate
CID 139842266
4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
CID 116528167
1-nitro-3-(sulfinatoamino)benzene
CID 57069908
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950

Frequently Asked Questions

What is the IUPAC name of CID 89107790?
The IUPAC name of CID 89107790 (CID 89107790) is not available.
What is the SMILES notation for CID 89107790?
The canonical SMILES for CID 89107790 is [B]S(=O)(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of CID 89107790?
The InChIKey is UWCZNNSDUNYIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BN2O4S/c7-14(12,13)8-5-2-1-3-6(4-5)9(10)11/h1-4,8H.
What are the key properties of CID 89107790?
CID 89107790 has a molecular weight of 212.00 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89107790 is sourced from PubChem (CID 89107790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).