potassium 3,5-disulfobenzoate

C7H5KO8S2 — CID 163417377

IUPACpotassium 3,5-disulfobenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C7H6O8S2.K/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyAFOWJYKRDFTQBX-UHFFFAOYSA-M
MW320.34 g/mol
LogP-4.45
Rot. Bonds3

About potassium 3,5-disulfobenzoate

potassium 3,5-disulfobenzoate (PubChem CID 163417377) has the molecular formula C7H5KO8S2 and a molecular weight of 320.34 g/mol. Its IUPAC name is potassium 3,5-disulfobenzoate.

Molecular Properties

Compound Namepotassium 3,5-disulfobenzoate
PubChem CID163417377
Molecular FormulaC7H5KO8S2
Molecular Weight320.34 g/mol
Exact Mass319.91
IUPAC Namepotassium 3,5-disulfobenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C7H6O8S2.K/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyAFOWJYKRDFTQBX-UHFFFAOYSA-M
XLogP-4.45
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-4.45
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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Related Compounds

disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
CID 161109124
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
dipotassium;3-amino-2-oxido-5-sulfobenzoate
CID 101305673
3,5-dicarboxybenzoate
CID 5460728
dipotassium;lead(2+);4-sulfophthalate;carbonate
CID 173410108
potassium 2-amino-5-sulfobenzoate
CID 101305590
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789

Frequently Asked Questions

What is the IUPAC name of potassium 3,5-disulfobenzoate?
The IUPAC name of potassium 3,5-disulfobenzoate (CID 163417377) is potassium 3,5-disulfobenzoate.
What is the SMILES notation for potassium 3,5-disulfobenzoate?
The canonical SMILES for potassium 3,5-disulfobenzoate is O=C([O-])c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3,5-disulfobenzoate?
The InChIKey is AFOWJYKRDFTQBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O8S2.K/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 3,5-disulfobenzoate?
potassium 3,5-disulfobenzoate has a molecular weight of 320.34 g/mol, XLogP of -4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,5-disulfobenzoate is sourced from PubChem (CID 163417377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).