1-(diazonioamino)-2-sulfobenzene

C6H6N3O3S+ — CID 174575505

IUPAC1-(diazonioamino)-2-sulfobenzene
SMILESN#[N+]Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H5N3O3S/c7-9-8-5-3-1-2-4-6(5)13(10,11)12/h1-4,8H/p+1
InChIKeyDHPHGNCRCIFNGD-UHFFFAOYSA-O
MW200.20 g/mol
LogP1.11
Rot. Bonds2

About 1-(diazonioamino)-2-sulfobenzene

1-(diazonioamino)-2-sulfobenzene (PubChem CID 174575505) has the molecular formula C6H6N3O3S+ and a molecular weight of 200.20 g/mol. Its IUPAC name is 1-(diazonioamino)-2-sulfobenzene.

Molecular Properties

Compound Name1-(diazonioamino)-2-sulfobenzene
PubChem CID174575505
Molecular FormulaC6H6N3O3S+
Molecular Weight200.20 g/mol
Exact Mass200.01
IUPAC Name1-(diazonioamino)-2-sulfobenzene
SMILESN#[N+]Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H5N3O3S/c7-9-8-5-3-1-2-4-6(5)13(10,11)12/h1-4,8H/p+1
InChIKeyDHPHGNCRCIFNGD-UHFFFAOYSA-O
XLogP1.11
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(diazonioamino)-2-sulfobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(diazonioamino)-2-sulfobenzene?
The IUPAC name of 1-(diazonioamino)-2-sulfobenzene (CID 174575505) is 1-(diazonioamino)-2-sulfobenzene.
What is the SMILES notation for 1-(diazonioamino)-2-sulfobenzene?
The canonical SMILES for 1-(diazonioamino)-2-sulfobenzene is N#[N+]Nc1ccccc1S(=O)(=O)O.
What is the InChIKey of 1-(diazonioamino)-2-sulfobenzene?
The InChIKey is DHPHGNCRCIFNGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5N3O3S/c7-9-8-5-3-1-2-4-6(5)13(10,11)12/h1-4,8H/p+1.
What are the key properties of 1-(diazonioamino)-2-sulfobenzene?
1-(diazonioamino)-2-sulfobenzene has a molecular weight of 200.20 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazonioamino)-2-sulfobenzene is sourced from PubChem (CID 174575505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).