Bis[α,α-bis(trifluoromethyl)benzenemethanolato]diphenylsulfur - ≥96%(T) , CAS No.32133-82-7

CAS: 32133-82-7 Cat. No.: B153058 Molecular Weight: 672.53 EC Number: 628-306-5

GRADE & PURITY ≥96%(T)

Synonyms

Bis[alpha,alpha-bis(trifluoromethyl)benzyloxy]diphenylsulfur | Diphenyl-bis(1,1,1,3,3,3-hexafluoro-2-phenyl-2-propoxy)sulfurane | Diphenylbis(1,1,1,3,3,3-hexafluoro-2-phenyl-2-propoxy)sulfurane | J-018645 | Bis[alpha,alpha-bis(trifluoromethyl)benzenemetha

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Bis[alpha, alpha-bis(trifluoromethyl)benzyloxy]diphenylsulfur | Diphenyl-bis(1, 1, 1, 3, 3, 3-hexafluoro-2-phenyl-2-propoxy)sulfurane | Diphenylbis(1, 1, 1, 3, 3, 3-hexafluoro-2-phenyl-2-propoxy)sulfurane | J-018645 | Bis[alpha, alpha-bis(trifluoromethyl)benzenemetha

Specifications & Purity

≥96%(T)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%(T)

Names and Identifiers

• Pubchem Sid: 488194472
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194472
• Canonical Smiles: C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)OS(C2=CC=CC=C2)(C3=CC=CC=C3)OC(C4=CC=CC=C4)(C(F)(F)F)C(F)(F)F
• IUPAC Name: bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-diphenyl-λ4-sulfane
• InChIKey: RMIBJVUYNZSLSD-UHFFFAOYSA-N
• INCHI: 1S/C30H20F12O2S/c31-27(32,33)25(28(34,35)36,21-13-5-1-6-14-21)43-45(23-17-9-3-10-18-23,24-19-11-4-12-20-24)44-26(29(37,38)39,30(40,41)42)22-15-7-2-8-16-22/h1-20H
• Isomeric SMILES: C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)OS(C2=CC=CC=C2)(C3=CC=CC=C3)OC(C4=CC=CC=C4)(C(F)(F)F)C(F)(F)F
• Molecular Weight: 672.53
• Reaxy-Rn: 1416879
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1416879&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organosulfur compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: Soluble in Methanol
• Sensitivity: Moisture sensitive；heat sensitive
• Melt Point(°C): 111°C(lit.)
• Molecular Weight: 672.500 g/mol
• XLogP3: 11.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 672.099 Da
• Monoisotopic Mass: 672.099 Da
• Topological Polar Surface Area: 19.500 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 833.000
• 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: 1