3-amino-4-azaniumylbenzenesulfonate

C6H8N2O3S — CID 139080066

IUPAC3-amino-4-azaniumylbenzenesulfonate
SMILESNc1cc(S(=O)(=O)[O-])ccc1[NH3+]
InChIInChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
InChIKeyFKSRSWQTEJTBMI-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.95
Rot. Bonds1

About 3-amino-4-azaniumylbenzenesulfonate

3-amino-4-azaniumylbenzenesulfonate (PubChem CID 139080066) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 3-amino-4-azaniumylbenzenesulfonate.

Molecular Properties

Compound Name3-amino-4-azaniumylbenzenesulfonate
PubChem CID139080066
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name3-amino-4-azaniumylbenzenesulfonate
SMILESNc1cc(S(=O)(=O)[O-])ccc1[NH3+]
InChIInChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
InChIKeyFKSRSWQTEJTBMI-UHFFFAOYSA-N
XLogP-0.95
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
CID 139051981
bismuth tris(4-aminobenzenesulfonate)
CID 71654472
potassium 3-aminobenzenesulfonate
CID 23716245
5-aminonaphthalene-2-sulfonate
CID 6994087
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
3-acetamido-5-amino-4-hydroxybenzenesulfonate
CID 36691339
7-amino-4-hydroxynaphthalene-2-sulfonate
CID 22096616
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
benzenesulfonate;cadmium(2+)
CID 22604243
benzenesulfonate;thorium(4+)
CID 158251260

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-azaniumylbenzenesulfonate?
The IUPAC name of 3-amino-4-azaniumylbenzenesulfonate (CID 139080066) is 3-amino-4-azaniumylbenzenesulfonate.
What is the SMILES notation for 3-amino-4-azaniumylbenzenesulfonate?
The canonical SMILES for 3-amino-4-azaniumylbenzenesulfonate is Nc1cc(S(=O)(=O)[O-])ccc1[NH3+].
What is the InChIKey of 3-amino-4-azaniumylbenzenesulfonate?
The InChIKey is FKSRSWQTEJTBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11).
What are the key properties of 3-amino-4-azaniumylbenzenesulfonate?
3-amino-4-azaniumylbenzenesulfonate has a molecular weight of 188.21 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-azaniumylbenzenesulfonate is sourced from PubChem (CID 139080066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).