2-Hydroxy-4-methyl-5-sulfobenzoic acid;tetrahydrate
PubChem CID
71367319
Structure
Molecular Formula
Synonyms
- 68697-79-0
- DTXSID10790445
- 2-Hydroxy-4-methyl-5-sulfobenzoic acid--water (1/4)
- 2-HYDROXY-4-METHYL-5-SULFOBENZOIC ACID TETRAHYDRATE
Molecular Weight
304.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Component Compounds
Dates
- Create:2013-05-22
- Modify:2025-01-18
Chemical Structure Depiction
3D Conformer of Parent
2-hydroxy-4-methyl-5-sulfobenzoic acid;tetrahydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C8H8O6S.4H2O/c1-4-2-6(9)5(8(10)11)3-7(4)15(12,13)14;;;;/h2-3,9H,1H3,(H,10,11)(H,12,13,14);4*1H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
DRVKFSFCIVMAIV-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O.O.O.O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H16O10S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
68697-79-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
304.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
304.04641788 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
304.04641788 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
124 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
343
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
5
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.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox2-Hydroxy-4-methyl-5-sulfobenzoic acid--water (1/4)https://comptox.epa.gov/dashboard/DTXSID10790445
- Wikidata2-Hydroxy-4-methyl-5-sulfobenzoic acid--water (1/4)https://www.wikidata.org/wiki/Q82758239
- PubChem
CONTENTS