2,3,4,5,6-Pentachlorobenzenesulfonic acid
PubChem CID
352502
Structure
Molecular Formula
Synonyms
- 2,3,4,5,6-pentachlorobenzenesulfonic acid
- 40707-29-7
- NSC526655
- SCHEMBL3126404
- DTXSID00326313
Molecular Weight
330.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-07
Chemical Structure Depiction
2,3,4,5,6-pentachlorobenzenesulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C6HCl5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HTGQVPLFCQARQE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C6HCl5O3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
40707-29-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
330.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
329.805953 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
327.808904 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
62.8Ų
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
312
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)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=HTGQVPLFCQARQE-UHFFFAOYSA-N
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox2,3,4,5,6-pentachlorobenzenesulfonic acidhttps://comptox.epa.gov/dashboard/DTXSID00326313CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata2,3,4,5,6-pentachlorobenzenesulfonic acidhttps://www.wikidata.org/wiki/Q82087161
- 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/
- PATENTSCOPE (WIPO)SID 403401956https://pubchem.ncbi.nlm.nih.gov/substance/403401956
CONTENTS