dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate

C10H12K2O7S — CID 70514513

IUPACdipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate
SMILESCc1ccc(C(C)C(=O)O)c(O)c1.O=S(=O)([O-])[O-].[K+].[K+]
InChIInChI=1S/C10H12O3.2K.H2O4S/c1-6-3-4-8(9(11)5-6)7(2)10(12)13;;;1-5(2,3)4/h3-5,7,11H,1-2H3,(H,12,13);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyFSKKWNMNSXJPKS-UHFFFAOYSA-L
MW354.46 g/mol
LogP-5.44
Rot. Bonds2

About dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate

dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate (PubChem CID 70514513) has the molecular formula C10H12K2O7S and a molecular weight of 354.46 g/mol. Its IUPAC name is dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate.

Molecular Properties

Compound Namedipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate
PubChem CID70514513
Molecular FormulaC10H12K2O7S
Molecular Weight354.46 g/mol
Exact Mass353.96
IUPAC Namedipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate
SMILESCc1ccc(C(C)C(=O)O)c(O)c1.O=S(=O)([O-])[O-].[K+].[K+]
InChIInChI=1S/C10H12O3.2K.H2O4S/c1-6-3-4-8(9(11)5-6)7(2)10(12)13;;;1-5(2,3)4/h3-5,7,11H,1-2H3,(H,12,13);;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyFSKKWNMNSXJPKS-UHFFFAOYSA-L
XLogP-5.44
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 5-5.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate?
The IUPAC name of dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate (CID 70514513) is dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate.
What is the SMILES notation for dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate?
The canonical SMILES for dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate is Cc1ccc(C(C)C(=O)O)c(O)c1.O=S(=O)([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate?
The InChIKey is FSKKWNMNSXJPKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12O3.2K.H2O4S/c1-6-3-4-8(9(11)5-6)7(2)10(12)13;;;1-5(2,3)4/h3-5,7,11H,1-2H3,(H,12,13);;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate?
dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate has a molecular weight of 354.46 g/mol, XLogP of -5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate is sourced from PubChem (CID 70514513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).