sodium 3-aminobenzenesulfonate

C6H6NNaO3S — CID 23669135

IUPACsodium 3-aminobenzenesulfonate
SMILESNc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKeyGLXWXYTYBIBBLD-UHFFFAOYSA-M
MW195.18 g/mol
LogP-2.82
Rot. Bonds1

About sodium 3-aminobenzenesulfonate

sodium 3-aminobenzenesulfonate (PubChem CID 23669135) has the molecular formula C6H6NNaO3S and a molecular weight of 195.18 g/mol. Its IUPAC name is sodium 3-aminobenzenesulfonate.

Molecular Properties

Compound Namesodium 3-aminobenzenesulfonate
PubChem CID23669135
Molecular FormulaC6H6NNaO3S
Molecular Weight195.18 g/mol
Exact Mass195.00
IUPAC Namesodium 3-aminobenzenesulfonate
SMILESNc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKeyGLXWXYTYBIBBLD-UHFFFAOYSA-M
XLogP-2.82
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of sodium 3-aminobenzenesulfonate?
The IUPAC name of sodium 3-aminobenzenesulfonate (CID 23669135) is sodium 3-aminobenzenesulfonate.
What is the SMILES notation for sodium 3-aminobenzenesulfonate?
The canonical SMILES for sodium 3-aminobenzenesulfonate is Nc1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-aminobenzenesulfonate?
The InChIKey is GLXWXYTYBIBBLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 3-aminobenzenesulfonate?
sodium 3-aminobenzenesulfonate has a molecular weight of 195.18 g/mol, XLogP of -2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-aminobenzenesulfonate is sourced from PubChem (CID 23669135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).