6-nitro-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 83196
• Molecular Formular: C8H5NO4S
• Molecular Mass: 211.1946
• Monoisotopic Mass: 210.99392865
• SMILES: S1(=O)(=O)c2c(ccc(c2)[N+](=O)[O-])C=C1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)C=C2
• InChI: InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
• InChIKey: ZRRGOUHITGRLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1λ^6-benzothiophene-1,1-dione; 6-nitro-1$l^{6}-benzothiophene-1,1-dione
• IUPAC Traditional name: 6-nitro-1λ^6-benzothiophene-1,1-dione; 6-nitro-1$l^{6}-benzothiophene-1,1-dione
• Synonyms: 6-nitro-1$l^{6}-benzothiophene-1,1-dione; Stattic; 6-Nitrobenzo[b]thiophene-1,1-dioxide; Stat three inhibitory compound; Stattic; 6-Nitro-1-benzothiophene 1,1-dioxide

Database IDs

• CAS Number: 19983-44-9
• MDL Number: MFCD00173799
• PubChem SID: 162070315
• PubChem CID: 2779853

CALCULATED PROPERTIES

• Acid pKa: 18.293358
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1157795
• LogD (pH = 7.4): 1.1157795
• Log P: 1.1157795
• Molar Refractivity: 49.6292 cm^3
• Polarizability: 19.217903 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white to beige powder
• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.045

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: STAT

Product Information

• Purity: ≥98% (HPLC); 95%
• Salt Data: Free Base

DETAILS

Sigma Aldrich - S7947

Biochem/physiol Actions
Stattic is an irreversible STAT3 activation inhibitor.