potassium 5-methyl-2-sulfophenolate

C7H7KO4S — CID 101301357

IUPACpotassium 5-methyl-2-sulfophenolate
SMILESCc1ccc(S(=O)(=O)O)c([O-])c1.[K+]
InChIInChI=1S/C7H8O4S.K/c1-5-2-3-7(6(8)4-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyFHNHAHRXAQFVII-UHFFFAOYSA-M
MW226.29 g/mol
LogP-2.68
Rot. Bonds1

About potassium 5-methyl-2-sulfophenolate

potassium 5-methyl-2-sulfophenolate (PubChem CID 101301357) has the molecular formula C7H7KO4S and a molecular weight of 226.29 g/mol. Its IUPAC name is potassium 5-methyl-2-sulfophenolate.

Molecular Properties

Compound Namepotassium 5-methyl-2-sulfophenolate
PubChem CID101301357
Molecular FormulaC7H7KO4S
Molecular Weight226.29 g/mol
Exact Mass225.97
IUPAC Namepotassium 5-methyl-2-sulfophenolate
SMILESCc1ccc(S(=O)(=O)O)c([O-])c1.[K+]
InChIInChI=1S/C7H8O4S.K/c1-5-2-3-7(6(8)4-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyFHNHAHRXAQFVII-UHFFFAOYSA-M
XLogP-2.68
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-amino-2-sulfophenolate
CID 101303999
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2-[ethyl(dimethyl)silyl]-4-methylbenzenesulfonic acid
CID 87329485
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid
CID 87154994
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
1,7-dimethylnaphthalene-2-sulfonic acid
CID 101323785
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527

Frequently Asked Questions

What is the IUPAC name of potassium 5-methyl-2-sulfophenolate?
The IUPAC name of potassium 5-methyl-2-sulfophenolate (CID 101301357) is potassium 5-methyl-2-sulfophenolate.
What is the SMILES notation for potassium 5-methyl-2-sulfophenolate?
The canonical SMILES for potassium 5-methyl-2-sulfophenolate is Cc1ccc(S(=O)(=O)O)c([O-])c1.[K+].
What is the InChIKey of potassium 5-methyl-2-sulfophenolate?
The InChIKey is FHNHAHRXAQFVII-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O4S.K/c1-5-2-3-7(6(8)4-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 5-methyl-2-sulfophenolate?
potassium 5-methyl-2-sulfophenolate has a molecular weight of 226.29 g/mol, XLogP of -2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-methyl-2-sulfophenolate is sourced from PubChem (CID 101301357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).