2,3,4-Tribromobenzene-1-sulfonic acid
PubChem CID
71328649
Structure
Molecular Formula
Synonyms
- 91941-15-0
- 2,3,4-Tribromobenzene-1-sulfonic acid
- SCHEMBL9615691
- DTXSID30757575
Molecular Weight
394.87 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-05-21
- Modify:2025-01-18
Chemical Structure Depiction
2,3,4-tribromobenzenesulfonic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C6H3Br3O3S/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H,(H,10,11,12)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
QWHZYKBDVSLXAE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=C(C(=C1S(=O)(=O)O)Br)Br)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H3Br3O3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
91941-15-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
394.87 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
393.73325 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
391.73530 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
62.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
273
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2012.11.26)
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.
Same Parent, Exact Count
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=QWHZYKBDVSLXAE-UHFFFAOYSA-N
- EPA DSSTox2,3,4-Tribromobenzene-1-sulfonic acidhttps://comptox.epa.gov/dashboard/DTXSID30757575
- Wikidata2,3,4-Tribromobenzene-1-sulfonic acidhttps://www.wikidata.org/wiki/Q82710202
- PubChem
- PATENTSCOPE (WIPO)SID 388105482https://pubchem.ncbi.nlm.nih.gov/substance/388105482
CONTENTS