Sodium Picosulfate Monohydrate - ≥98%(HPLC)(T) , CAS No.1307301-38-7

CAS: 1307301-38-7 Cat. No.: S161105 Molecular Weight: 481.4 PubChem CID: 5282431

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Sodium picosulfate hydrate (JP17) | Sodium picosulfate [USAN] | SODIUM PICOSULFATE [WHO-DD] | SODIUM PICOSULFATE [EP MONOGRAPH] | SODIUM PICOSULFATE [USP-RS] | 4,4'-(2-PYRIDYLMETHYLENE)DIPHENOL BIS(HYDROGEN SULFATE) DISODIUM SALT MONOHYDRATE | SODIUM PICO

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Sodium picosulfate hydrate (JP17) | Sodium picosulfate [USAN] | SODIUM PICOSULFATE [WHO-DD] | SODIUM PICOSULFATE [EP MONOGRAPH] | SODIUM PICOSULFATE [USP-RS] | 4, 4'-(2-PYRIDYLMETHYLENE)DIPHENOL BIS(HYDROGEN SULFATE) DISODIUM SALT MONOHYDRATE | SODIUM PICO

Specifications & Purity

≥98%(HPLC)(T)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504763427
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763427
• Canonical Smiles: C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].O.[Na+].[Na+]
• IUPAC Name: disodium;[4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate;hydrate
• InChIKey: FHYUVJHZGPGDSP-UHFFFAOYSA-L
• INCHI: 1S/C18H15NO8S2.2Na.H2O/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;;1H2/q;2*+1;/p-2
• Isomeric SMILES: C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].O.[Na+].[Na+]
• RTECS: SM8720000
• PubChem CID: 5282431
• Molecular Weight: 481.4
• Reaxy-Rn: 4100982

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylsulfates Phenoxy compounds Sulfuric acid monoesters Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylsulfate - Arylsulfate - Phenoxy compound - Pyridine - Sulfuric acid monoester - Sulfate-ester - Sulfuric acid ester - Organic sulfuric acid or derivatives - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic alkali metal salt - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic sodium salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility in water: Completely soluble; Soluble in Methanol; Very slightly soluble in Ethanol; Insoluble in Ether
• Sensitivity: Light Sensitive,Hygroscopic
• Melt Point(°C): 275°C(dec.)(lit.)
• Molecular Weight: 499.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 498.998 Da
• Monoisotopic Mass: 498.998 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 633.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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