azanium 2,4-dihydroxybenzenesulfonate

C6H9NO5S — CID 6453214

IUPACazanium 2,4-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)cc1O.[NH4+]
InChIInChI=1S/C6H6O5S.H3N/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);1H3
InChIKeyJOILQYURMOSQTJ-UHFFFAOYSA-N
MW207.21 g/mol
LogP0.38
Rot. Bonds1

About azanium 2,4-dihydroxybenzenesulfonate

azanium 2,4-dihydroxybenzenesulfonate (PubChem CID 6453214) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is azanium 2,4-dihydroxybenzenesulfonate.

Molecular Properties

Compound Nameazanium 2,4-dihydroxybenzenesulfonate
PubChem CID6453214
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Nameazanium 2,4-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)cc1O.[NH4+]
InChIInChI=1S/C6H6O5S.H3N/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);1H3
InChIKeyJOILQYURMOSQTJ-UHFFFAOYSA-N
XLogP0.38
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 50.38
H-Bond Donors ≤ 53
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 azanium 2,4-dihydroxybenzenesulfonate?
The IUPAC name of azanium 2,4-dihydroxybenzenesulfonate (CID 6453214) is azanium 2,4-dihydroxybenzenesulfonate.
What is the SMILES notation for azanium 2,4-dihydroxybenzenesulfonate?
The canonical SMILES for azanium 2,4-dihydroxybenzenesulfonate is O=S(=O)([O-])c1ccc(O)cc1O.[NH4+].
What is the InChIKey of azanium 2,4-dihydroxybenzenesulfonate?
The InChIKey is JOILQYURMOSQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5S.H3N/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);1H3.
What are the key properties of azanium 2,4-dihydroxybenzenesulfonate?
azanium 2,4-dihydroxybenzenesulfonate has a molecular weight of 207.21 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,4-dihydroxybenzenesulfonate is sourced from PubChem (CID 6453214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).