sodium 5-hydroxy-2-methylbenzenesulfonic acid

C7H8NaO4S+ — CID 76871815

IUPACsodium 5-hydroxy-2-methylbenzenesulfonic acid
SMILESCc1ccc(O)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H8O4S.Na/c1-5-2-3-6(8)4-7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1
InChIKeyNQOLCVMEYUYVRI-UHFFFAOYSA-N
MW211.19 g/mol
LogP-2.05
Rot. Bonds1

About sodium 5-hydroxy-2-methylbenzenesulfonic acid

sodium 5-hydroxy-2-methylbenzenesulfonic acid (PubChem CID 76871815) has the molecular formula C7H8NaO4S+ and a molecular weight of 211.19 g/mol. Its IUPAC name is sodium 5-hydroxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-hydroxy-2-methylbenzenesulfonic acid
PubChem CID76871815
Molecular FormulaC7H8NaO4S+
Molecular Weight211.19 g/mol
Exact Mass211.00
IUPAC Namesodium 5-hydroxy-2-methylbenzenesulfonic acid
SMILESCc1ccc(O)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H8O4S.Na/c1-5-2-3-6(8)4-7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1
InChIKeyNQOLCVMEYUYVRI-UHFFFAOYSA-N
XLogP-2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
aminourea;5-hydroxy-2-methylbenzenesulfonic acid
CID 87903810
3-(5-hydroxy-2-methylphenyl)sulfonyl-4-methylphenol
CID 101301765
5-hydroxy-2-methylbenzenesulfonic acid;morpholine
CID 88713946
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
CID 173161916
5-hydroxy-N,N,2-trimethylbenzenesulfonamide
CID 21127023
2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
CID 86745410
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
4-(5-hydroxy-2-methylphenyl)sulfonyl-2,5-dimethylphenol
CID 101301917

Frequently Asked Questions

What is the IUPAC name of sodium 5-hydroxy-2-methylbenzenesulfonic acid?
The IUPAC name of sodium 5-hydroxy-2-methylbenzenesulfonic acid (CID 76871815) is sodium 5-hydroxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for sodium 5-hydroxy-2-methylbenzenesulfonic acid?
The canonical SMILES for sodium 5-hydroxy-2-methylbenzenesulfonic acid is Cc1ccc(O)cc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 5-hydroxy-2-methylbenzenesulfonic acid?
The InChIKey is NQOLCVMEYUYVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.Na/c1-5-2-3-6(8)4-7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1.
What are the key properties of sodium 5-hydroxy-2-methylbenzenesulfonic acid?
sodium 5-hydroxy-2-methylbenzenesulfonic acid has a molecular weight of 211.19 g/mol, XLogP of -2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hydroxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 76871815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).