benzothiazolium, 3-methyl-2-sulfo-, inner salt
PubChem CID
78030
Structure
Molecular Formula
Synonyms
- 4329-95-7
- EINECS 224-366-8
- Benzothiazolium, 3-methyl-2-sulfo-, inner salt
- DTXSID3063417
- 3-Methyl-2-sulphonatobenzothiazolium
Molecular Weight
229.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
- Create:2005-08-08
- Modify:2024-12-07
Chemical Structure Depiction
3-methyl-1,3-benzothiazol-3-ium-2-sulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C8H7NO3S2/c1-9-6-4-2-3-5-7(6)13-8(9)14(10,11)12/h2-5H,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FIJVCJCTVIZODF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[N+]1=C(SC2=CC=CC=C21)S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C8H7NO3S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
28772-19-2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
229.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.5
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
228.98673543 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
228.98673543 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
97.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
298
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)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
Benzothiazolium, 3-methyl-2-sulfo-, inner salt: INACTIVE
- 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/Benzothiazolium, 3-methyl-2-sulfo-, inner salthttps://commonchemistry.cas.org/detail?cas_rn=4329-95-7
- ChemIDplusBenzothiazolium, 3-methyl-2-sulfo-, inner salthttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0004329957ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCABenzothiazolium, 3-methyl-2-sulfo-, inner salthttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxBenzothiazolium, 3-methyl-2-sulfo-, inner salthttps://comptox.epa.gov/dashboard/DTXSID3063417CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice3-methyl-2-sulphonatobenzothiazoliumhttps://echa.europa.eu/substance-information/-/substanceinfo/100.022.152
- Springer Nature
- 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/
- WikidataBenzothiazolium, 3-methyl-2-sulfo-, inner salthttps://www.wikidata.org/wiki/Q81990726
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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