4-Bromophenyl trifluoromethanesulfonate
PubChem CID
598839
Structure
Molecular Formula
Synonyms
- 4-Bromophenyl trifluoromethanesulfonate
- 66107-30-0
- 4-Bromophenyltriflate
- 4-Bromophenyl triflate
- (4-bromophenyl) trifluoromethanesulfonate
Molecular Weight
305.07 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2024-12-28
Chemical Structure Depiction
(4-bromophenyl) trifluoromethanesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C7H4BrF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
UNYUEWLAYXLXHK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=CC=C1OS(=O)(=O)C(F)(F)F)Br
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C7H4BrF3O3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
129112-25-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
305.07 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
303.90166 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
303.90166 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
51.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
300
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UNYUEWLAYXLXHK-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4-Bromophenyl triflatehttps://commonchemistry.cas.org/detail?cas_rn=66107-30-0
- EPA DSSTox4-Bromophenyl trifluoromethanesulfonatehttps://comptox.epa.gov/dashboard/DTXSID20926298
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law4-Bromophenyl trifluoromethanesulfonatehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase4-Bromophenyl trifluoromethanesulfonatehttps://spectrabase.com/spectrum/6bexQkr1r3R4-Bromophenyl trifluoromethanesulfonatehttps://spectrabase.com/spectrum/AMwkenBgW1N
- Thieme ChemistryLICENSEThe 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/
- Wikidata4-Bromophenyl trifluoromethanesulfonatehttps://www.wikidata.org/wiki/Q82900794
- Wiley
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389005114https://pubchem.ncbi.nlm.nih.gov/substance/389005114
CONTENTS