azanium 2-sulfobenzoate

C7H9NO5S — CID 44630471

IUPACazanium 2-sulfobenzoate
SMILESO=C([O-])c1ccccc1S(=O)(=O)O.[NH4+]
InChIInChI=1S/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3
InChIKeyPJGXSCHDOCZUNR-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.33
Rot. Bonds2

About azanium 2-sulfobenzoate

azanium 2-sulfobenzoate (PubChem CID 44630471) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is azanium 2-sulfobenzoate.

Molecular Properties

Compound Nameazanium 2-sulfobenzoate
PubChem CID44630471
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Nameazanium 2-sulfobenzoate
SMILESO=C([O-])c1ccccc1S(=O)(=O)O.[NH4+]
InChIInChI=1S/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3
InChIKeyPJGXSCHDOCZUNR-UHFFFAOYSA-N
XLogP-0.33
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-sulfobenzoate?
The IUPAC name of azanium 2-sulfobenzoate (CID 44630471) is azanium 2-sulfobenzoate.
What is the SMILES notation for azanium 2-sulfobenzoate?
The canonical SMILES for azanium 2-sulfobenzoate is O=C([O-])c1ccccc1S(=O)(=O)O.[NH4+].
What is the InChIKey of azanium 2-sulfobenzoate?
The InChIKey is PJGXSCHDOCZUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3.
What are the key properties of azanium 2-sulfobenzoate?
azanium 2-sulfobenzoate has a molecular weight of 219.22 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-sulfobenzoate is sourced from PubChem (CID 44630471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).