potassium 2-hydroxy-3-methoxy-6-sulfobenzoate

C8H7KO7S — CID 159562719

IUPACpotassium 2-hydroxy-3-methoxy-6-sulfobenzoate
SMILESCOc1ccc(S(=O)(=O)O)c(C(=O)[O-])c1O.[K+]
InChIInChI=1S/C8H8O7S.K/c1-15-4-2-3-5(16(12,13)14)6(7(4)9)8(10)11;/h2-3,9H,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyMGUZYGBTVQVWHT-UHFFFAOYSA-M
MW286.30 g/mol
LogP-3.98
Rot. Bonds3

About potassium 2-hydroxy-3-methoxy-6-sulfobenzoate

potassium 2-hydroxy-3-methoxy-6-sulfobenzoate (PubChem CID 159562719) has the molecular formula C8H7KO7S and a molecular weight of 286.30 g/mol. Its IUPAC name is potassium 2-hydroxy-3-methoxy-6-sulfobenzoate.

Molecular Properties

Compound Namepotassium 2-hydroxy-3-methoxy-6-sulfobenzoate
PubChem CID159562719
Molecular FormulaC8H7KO7S
Molecular Weight286.30 g/mol
Exact Mass285.95
IUPAC Namepotassium 2-hydroxy-3-methoxy-6-sulfobenzoate
SMILESCOc1ccc(S(=O)(=O)O)c(C(=O)[O-])c1O.[K+]
InChIInChI=1S/C8H8O7S.K/c1-15-4-2-3-5(16(12,13)14)6(7(4)9)8(10)11;/h2-3,9H,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyMGUZYGBTVQVWHT-UHFFFAOYSA-M
XLogP-3.98
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 5-3.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-hydroxy-3-methoxy-6-sulfobenzoate?
The IUPAC name of potassium 2-hydroxy-3-methoxy-6-sulfobenzoate (CID 159562719) is potassium 2-hydroxy-3-methoxy-6-sulfobenzoate.
What is the SMILES notation for potassium 2-hydroxy-3-methoxy-6-sulfobenzoate?
The canonical SMILES for potassium 2-hydroxy-3-methoxy-6-sulfobenzoate is COc1ccc(S(=O)(=O)O)c(C(=O)[O-])c1O.[K+].
What is the InChIKey of potassium 2-hydroxy-3-methoxy-6-sulfobenzoate?
The InChIKey is MGUZYGBTVQVWHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O7S.K/c1-15-4-2-3-5(16(12,13)14)6(7(4)9)8(10)11;/h2-3,9H,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 2-hydroxy-3-methoxy-6-sulfobenzoate?
potassium 2-hydroxy-3-methoxy-6-sulfobenzoate has a molecular weight of 286.30 g/mol, XLogP of -3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-hydroxy-3-methoxy-6-sulfobenzoate is sourced from PubChem (CID 159562719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).