2-hydroxy-4-methyl-5-sulfobenzoic acid

C8H8O6S — CID 23423378

IUPAC2-hydroxy-4-methyl-5-sulfobenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H8O6S/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)
InChIKeyQGNJLCMVMQTDEF-UHFFFAOYSA-N
MW232.21 g/mol
LogP0.65
Rot. Bonds2

About 2-hydroxy-4-methyl-5-sulfobenzoic acid

2-hydroxy-4-methyl-5-sulfobenzoic acid (PubChem CID 23423378) has the molecular formula C8H8O6S and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-sulfobenzoic acid
PubChem CID23423378
Molecular FormulaC8H8O6S
Molecular Weight232.21 g/mol
Exact Mass232.00
IUPAC Name2-hydroxy-4-methyl-5-sulfobenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H8O6S/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)
InChIKeyQGNJLCMVMQTDEF-UHFFFAOYSA-N
XLogP0.65
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sulfosalicylic Acid
CID 7322
5-Sulfosalicylic acid hydrate
CID 665025
Tributylstannyl 2-hydroxy-5-(((tributylstannyl)oxy)sulfonyl)benzoate
CID 16683085
Sulfosalicylic acid dihydrate
CID 2723734
Benzoic acid, 2-hydroxy-5-sulfo-, sodium salt (1:1)
CID 23662856
Benzoic acid, 2-hydroxy-5-sulfo-, lithium salt (1:2)
CID 54719020
4-Sulfosalicylic acid
CID 164000
2-(4-Methylphenyl)sulfonyloxybenzoic acid
CID 253143
Benzoic acid, 2-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)-
CID 3042420
5-(Chlorosulfonyl)-2-hydroxybenzoic acid
CID 2777240
2-Hydroxy-5-sulfamoylbenzoic acid
CID 7731270
5-(Fluorosulfonyl)-2-hydroxybenzoic acid
CID 305668

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-sulfobenzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-sulfobenzoic acid (CID 23423378) is 2-hydroxy-4-methyl-5-sulfobenzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-sulfobenzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-sulfobenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-4-methyl-5-sulfobenzoic acid?
The InChIKey is QGNJLCMVMQTDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6S/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).
What are the key properties of 2-hydroxy-4-methyl-5-sulfobenzoic acid?
2-hydroxy-4-methyl-5-sulfobenzoic acid has a molecular weight of 232.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-sulfobenzoic acid is sourced from PubChem (CID 23423378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).