3-(Pentafluorothio)phenol - ≥95% , CAS No.672-31-1

CAS: 672-31-1 Cat. No.: P185938 Formula: C₆H₅F₅OS Peso molecolare: 220.2 Numero EC: 691-575-2 PubChem CID: 2779201

GRADE & PURITY ≥95%

Synonyms

3-(pentafluoro-$l^{6}-sulfanyl)phenol | 3-(pentafluoro-lambda~6~-sulfanyl)phenol | MFCD03788515 | 3-(PENTAFLUOROSULFANYL)PHENOL | AKOS005254390 | 3-Hydroxyphenylsulfur pentafluoride | FT-0651023 | DTXSID10381317 | 3-(Pentafluorosulfur)phenol | 3-Pentafluo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

3-(pentafluoro-$l^{6}-sulfanyl)phenol | 3-(pentafluoro-lambda~6~-sulfanyl)phenol | MFCD03788515 | 3-(PENTAFLUOROSULFANYL)PHENOL | AKOS005254390 | 3-Hydroxyphenylsulfur pentafluoride | FT-0651023 | DTXSID10381317 | 3-(Pentafluorosulfur)phenol | 3-Pentafluo

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC(=C1)S(F)(F)(F)(F)F)O
• IUPAC Name: 3-(pentafluoro-λ6-sulfanyl)phenol
• InChIKey: KVOACEHJTNSNBD-UHFFFAOYSA-N
• INCHI: 1S/C6H5F5OS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4,12H
• Isomeri SMILES: C1=CC(=CC(=C1)S(F)(F)(F)(F)F)O
• PubChem CID: 2779201
• Peso molecolare: 220.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organosulfur compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 220.160 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 219.998 Da
• Monoisotopic Mass: 219.998 Da
• Topological Polar Surface Area: 21.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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