4-[(4-Isopropoxyphenyl)sulfonyl]phenol - ≥98% , CAS No.95235-30-6

CAS: 95235-30-6 Cat. No.: I305027 Molecular Weight: 292.35 EC Number: 619-116-3

GRADE & PURITY ≥98%

Synonyms

4-(4-propan-2-yloxyphenyl)sulfonylphenol | MFCD01861244 | I1045 | 4-[(4-Isopropoxyphenyl)sulfonyl]phenol | 4-hydroxy-4'-isopropoxy diphenyl sulfone | 4-(4-isopropoxyphenyl)sulfonylphenol | D8(HPS) | FT-0642301 | 4-(4-isopropoxyphenylsulfonyl)phenol | 4-((

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

4-(4-propan-2-yloxyphenyl)sulfonylphenol | MFCD01861244 | I1045 | 4-[(4-Isopropoxyphenyl)sulfonyl]phenol | 4-hydroxy-4'-isopropoxy diphenyl sulfone | 4-(4-isopropoxyphenyl)sulfonylphenol | D8(HPS) | FT-0642301 | 4-(4-isopropoxyphenylsulfonyl)phenol | 4-((

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196418
• Canonical Smiles: CC(C)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)O
• IUPAC Name: 4-(4-propan-2-yloxyphenyl)sulfonylphenol
• InChIKey: ZTILAOCGFRDHBH-UHFFFAOYSA-N
• INCHI: 1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3
• Isomeric SMILES: CC(C)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)O
• Molecular Weight: 292.35
• Reaxy-Rn: 7587654
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7587654&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Sulfonyl - Sulfone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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

• Melt Point(°C): 129 °C
• Molecular Weight: 292.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.077 Da
• Monoisotopic Mass: 292.077 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 383.000
• 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