potassium 3,4,5-trisulfooxybenzoic acid

C7H6KO14S3+ — CID 54600902

IUPACpotassium 3,4,5-trisulfooxybenzoic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c(OS(=O)(=O)O)c1.[K+]
InChIInChI=1S/C7H6O14S3.K/c8-7(9)3-1-4(19-22(10,11)12)6(21-24(16,17)18)5(2-3)20-23(13,14)15;/h1-2H,(H,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18);/q;+1
InChIKeyAUTRQVOYEVJDII-UHFFFAOYSA-N
MW449.41 g/mol
LogP-4.07
Rot. Bonds7

About potassium 3,4,5-trisulfooxybenzoic acid

potassium 3,4,5-trisulfooxybenzoic acid (PubChem CID 54600902) has the molecular formula C7H6KO14S3+ and a molecular weight of 449.41 g/mol. Its IUPAC name is potassium 3,4,5-trisulfooxybenzoic acid.

Molecular Properties

Compound Namepotassium 3,4,5-trisulfooxybenzoic acid
PubChem CID54600902
Molecular FormulaC7H6KO14S3+
Molecular Weight449.41 g/mol
Exact Mass448.86
IUPAC Namepotassium 3,4,5-trisulfooxybenzoic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c(OS(=O)(=O)O)c1.[K+]
InChIInChI=1S/C7H6O14S3.K/c8-7(9)3-1-4(19-22(10,11)12)6(21-24(16,17)18)5(2-3)20-23(13,14)15;/h1-2H,(H,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18);/q;+1
InChIKeyAUTRQVOYEVJDII-UHFFFAOYSA-N
XLogP-4.07
TPSA228.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 5-4.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 3,4,5-trisulfooxybenzoic acid?
The IUPAC name of potassium 3,4,5-trisulfooxybenzoic acid (CID 54600902) is potassium 3,4,5-trisulfooxybenzoic acid.
What is the SMILES notation for potassium 3,4,5-trisulfooxybenzoic acid?
The canonical SMILES for potassium 3,4,5-trisulfooxybenzoic acid is O=C(O)c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c(OS(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3,4,5-trisulfooxybenzoic acid?
The InChIKey is AUTRQVOYEVJDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O14S3.K/c8-7(9)3-1-4(19-22(10,11)12)6(21-24(16,17)18)5(2-3)20-23(13,14)15;/h1-2H,(H,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18);/q;+1.
What are the key properties of potassium 3,4,5-trisulfooxybenzoic acid?
potassium 3,4,5-trisulfooxybenzoic acid has a molecular weight of 449.41 g/mol, XLogP of -4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4,5-trisulfooxybenzoic acid is sourced from PubChem (CID 54600902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).