sodium 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonate dihydrate

• ChemBase ID: 152309
• Molecular Formular: C8H8NNaO7S
• Molecular Mass: 285.20639
• Monoisotopic Mass: 284.99191688
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])C(=O)C(=O)N2.O.O.[Na+]
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C8H5NO5S.Na.2H2O/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11;;;/h1-3H,(H,9,10,11)(H,12,13,14);;2*1H2/q;+1;;/p-1
• InChIKey: QOAFLTFHMZZJFP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonate dihydrate
• IUPAC Traditional name: sodium 2,3-dioxo-1H-indole-5-sulfonate dihydrate
• Synonyms: Sodium isatin-5-sulfonate dihydrate; Isatin-5-sulfonic acid sodium salt dihydrate; 靛红-5-硫酸钠 二水合物; 靛红-5-硫酸 钠盐 二水合物

Database IDs

• CAS Number: 207399-16-4
• MDL Number: MFCD00192236
• Beilstein Number: 8398337
• PubChem SID: 162246454; 24881079
• PubChem CID: 51003678

CALCULATED PROPERTIES

• Acid pKa: -2.7267644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5941378
• LogD (pH = 7.4): -1.608752
• Log P: 0.78245026
• Molar Refractivity: 49.9758 cm^3
• Polarizability: 19.2412 Å^3
• Polar Surface Area: 103.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.)

Safety Information

• RTECS: NM1881820
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Compostion: carbon content, 33.0-34.4%; sulfur content, 11.0-11.5%
• Impurities: 6-13% water
• Empirical Formula (Hill Notation): C8H4NNaO5S · 2H2O

DETAILS

Sigma Aldrich - 58245

Packaging
5 g in poly bottle
Application

• Reactant for preparation of Orally Active Oxytocin Receptor Antagonists1