dipotassium;4-sulfonatobenzoate

C7H4K2O5S — CID 112758441

IUPACdipotassium;4-sulfonatobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)[O-])cc1.[K+].[K+]
InChIInChI=1S/C7H6O5S.2K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeyANSRPLLZKWADRS-UHFFFAOYSA-L
MW278.37 g/mol
LogP-7.04
Rot. Bonds2

About dipotassium;4-sulfonatobenzoate

dipotassium;4-sulfonatobenzoate (PubChem CID 112758441) has the molecular formula C7H4K2O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is dipotassium;4-sulfonatobenzoate.

Molecular Properties

Compound Namedipotassium;4-sulfonatobenzoate
PubChem CID112758441
Molecular FormulaC7H4K2O5S
Molecular Weight278.37 g/mol
Exact Mass277.91
IUPAC Namedipotassium;4-sulfonatobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)[O-])cc1.[K+].[K+]
InChIInChI=1S/C7H6O5S.2K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKeyANSRPLLZKWADRS-UHFFFAOYSA-L
XLogP-7.04
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-7.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dipotassium;4-sulfonatobenzoate?
The IUPAC name of dipotassium;4-sulfonatobenzoate (CID 112758441) is dipotassium;4-sulfonatobenzoate.
What is the SMILES notation for dipotassium;4-sulfonatobenzoate?
The canonical SMILES for dipotassium;4-sulfonatobenzoate is O=C([O-])c1ccc(S(=O)(=O)[O-])cc1.[K+].[K+].
What is the InChIKey of dipotassium;4-sulfonatobenzoate?
The InChIKey is ANSRPLLZKWADRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O5S.2K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;2*+1/p-2.
What are the key properties of dipotassium;4-sulfonatobenzoate?
dipotassium;4-sulfonatobenzoate has a molecular weight of 278.37 g/mol, XLogP of -7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-sulfonatobenzoate is sourced from PubChem (CID 112758441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).