sSPhos - ≥98% , CAS No.1049726-96-6

CAS: 1049726-96-6 Cat. No.: S165653 Molecular Weight: 512.57 (anhydrous basis) EC Number: 689-636-3 PubChem CID: 23693092

GRADE & PURITY ≥98%

Synonyms

2'-DICYCLOHEXYLPHOSPHINO-2,6-DIMETHOXY-3-SULFONATO-1,1'-BIPHENYL HYDRATE SODIUM SALT;SODIUM 2'-DICYCLOHEXYLPHOSPHINO-2,6-DIMETHOXY-1,1'-BIPHENYL-3-SULFONATE HYDRATE;SPHOS SODIUM SALT HYDRATE (WATER SOLUBLE);SSPHOS SODIUM SALT HYDRATE;[1,1'-BIPHENYL]-3-SUL

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2'-DICYCLOHEXYLPHOSPHINO-2, 6-DIMETHOXY-3-SULFONATO-1, 1'-BIPHENYL HYDRATE SODIUM SALT;SODIUM 2'-DICYCLOHEXYLPHOSPHINO-2, 6-DIMETHOXY-1, 1'-BIPHENYL-3-SULFONATE HYDRATE;SPHOS SODIUM SALT HYDRATE (WATER SOLUBLE);SSPHOS SODIUM SALT HYDRATE;[1, 1'-BIPHENYL]-3-SUL

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200564
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200564
• Canonical Smiles: COC1=C(C(=C(C=C1)S(=O)(=O)[O-])OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.O.[Na+]
• IUPAC Name: sodium;3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonate;hydrate
• InChIKey: MAPQBSXKBDVINV-UHFFFAOYSA-M
• INCHI: 1S/C26H35O5PS.Na.H2O/c1-30-22-17-18-24(33(27,28)29)26(31-2)25(22)21-15-9-10-16-23(21)32(19-11-5-3-6-12-19)20-13-7-4-8-14-20;;/h9-10,15-20H,3-8,11-14H2,1-2H3,(H,27,28,29);;1H2/q;+1;/p-1
• Isomeric SMILES: COC1=C(C(=C(C=C1)S(=O)(=O)[O-])OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.O.[Na+]
• WGK Germany: 3
• PubChem CID: 23693092
• Molecular Weight: 512.57 (anhydrous basis)

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Dimethoxybenzenes Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Anisoles Alkyl aryl ethers Sulfonyls Organosulfonic acids Organic phosphines and derivatives Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - M-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Phosphine - Ether - Organic alkali metal salt - Organic oxide - Organic oxygen compound - Organic sodium salt - Organosulfur compound - Organophosphorus compound - Organooxygen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Sensitivity: Air sensitive
• Molecular Weight: 530.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 530.187 Da
• Monoisotopic Mass: 530.187 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 686.000
• 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: 3

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