potassium 3-hydroxy-5-methylbenzenesulfonate

C7H7KO4S — CID 23712897

IUPACpotassium 3-hydroxy-5-methylbenzenesulfonate
SMILESCc1cc(O)cc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C7H8O4S.K/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyJNVTYQQBEJPTGC-UHFFFAOYSA-M
MW226.29 g/mol
LogP-2.39
Rot. Bonds1

About potassium 3-hydroxy-5-methylbenzenesulfonate

potassium 3-hydroxy-5-methylbenzenesulfonate (PubChem CID 23712897) has the molecular formula C7H7KO4S and a molecular weight of 226.29 g/mol. Its IUPAC name is potassium 3-hydroxy-5-methylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 3-hydroxy-5-methylbenzenesulfonate
PubChem CID23712897
Molecular FormulaC7H7KO4S
Molecular Weight226.29 g/mol
Exact Mass225.97
IUPAC Namepotassium 3-hydroxy-5-methylbenzenesulfonate
SMILESCc1cc(O)cc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C7H8O4S.K/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyJNVTYQQBEJPTGC-UHFFFAOYSA-M
XLogP-2.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-hydroxy-5-methylbenzenesulfonate?
The IUPAC name of potassium 3-hydroxy-5-methylbenzenesulfonate (CID 23712897) is potassium 3-hydroxy-5-methylbenzenesulfonate.
What is the SMILES notation for potassium 3-hydroxy-5-methylbenzenesulfonate?
The canonical SMILES for potassium 3-hydroxy-5-methylbenzenesulfonate is Cc1cc(O)cc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3-hydroxy-5-methylbenzenesulfonate?
The InChIKey is JNVTYQQBEJPTGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O4S.K/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 3-hydroxy-5-methylbenzenesulfonate?
potassium 3-hydroxy-5-methylbenzenesulfonate has a molecular weight of 226.29 g/mol, XLogP of -2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-hydroxy-5-methylbenzenesulfonate is sourced from PubChem (CID 23712897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).