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1-(Methanesulfinyl)-4-(trifluoromethyl)benzene

PubChem CID
69016885
Structure
1-(Methanesulfinyl)-4-(trifluoromethyl)benzene_small.png
1-(Methanesulfinyl)-4-(trifluoromethyl)benzene_3D_Structure.png
Molecular Formula
Synonyms
  • 145963-47-9
  • Benzene, 1-(methylsulfinyl)-4-(trifluoromethyl)-
  • DTXSID80739528
  • 1-(Methanesulfinyl)-4-(trifluoromethyl)benzene
  • 1-(methylsulfinyl)-4-(trifluoromethyl)benzene
Molecular Weight
208.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-11-30
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(Methanesulfinyl)-4-(trifluoromethyl)benzene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methylsulfinyl-4-(trifluoromethyl)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C8H7F3OS/c1-13(12)7-4-2-6(3-5-7)8(9,10)11/h2-5H,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

TYBJALVBFFKCCZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CS(=O)C1=CC=C(C=C1)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H7F3OS
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

145963-47-9

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
208.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
208.01697050 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
208.01697050 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
36.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
194
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Thieme References

6.3 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 PFAS and Fluorinated Organic Compounds in PubChem

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. EPA DSSTox
    1-(Methanesulfinyl)-4-(trifluoromethyl)benzene
    https://comptox.epa.gov/dashboard/DTXSID80739528
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  5. Wikidata
    1-(Methanesulfinyl)-4-(trifluoromethyl)benzene
    https://www.wikidata.org/wiki/Q82685325
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS