2-Hydroxy-4-sulfobenzoic acid;dihydrate
PubChem CID
71339022
Structure
Molecular Formula
Synonyms
- 116316-88-2
- DTXSID60766519
- 2-Hydroxy-4-sulfobenzoic acid--water (1/2)
Molecular Weight
254.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2013-05-21
- Modify:2025-01-18
Chemical Structure Depiction
3D Conformer of Parent
2-hydroxy-4-sulfobenzoic acid;dihydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C7H6O6S.2H2O/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XKAICMWWNHJVPG-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=C(C=C1S(=O)(=O)O)O)C(=O)O.O.O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C7H10O8S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
116316-88-2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
254.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
254.00963845 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
254.00963845 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
122 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
316
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox2-Hydroxy-4-sulfobenzoic acid--water (1/2)https://comptox.epa.gov/dashboard/DTXSID60766519
- Wikidata2-Hydroxy-4-sulfobenzoic acid--water (1/2)https://www.wikidata.org/wiki/Q82724014
- PubChem
CONTENTS