sodium;3-aminobenzenesulfonate;azete

C9H9N2NaO3S — CID 88639402

IUPACsodium;3-aminobenzenesulfonate;azete
SMILESC1=CN=C1.Nc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H7NO3S.C3H3N.Na/c7-5-2-1-3-6(4-5)11(8,9)10;1-2-4-3-1;/h1-4H,7H2,(H,8,9,10);1-3H;/q;;+1/p-1
InChIKeyFMIPPJBHMQRIHC-UHFFFAOYSA-M
MW248.24 g/mol
LogP-2.24
Rot. Bonds1

About sodium;3-aminobenzenesulfonate;azete

sodium;3-aminobenzenesulfonate;azete (PubChem CID 88639402) has the molecular formula C9H9N2NaO3S and a molecular weight of 248.24 g/mol. Its IUPAC name is sodium;3-aminobenzenesulfonate;azete.

Molecular Properties

Compound Namesodium;3-aminobenzenesulfonate;azete
PubChem CID88639402
Molecular FormulaC9H9N2NaO3S
Molecular Weight248.24 g/mol
Exact Mass248.02
IUPAC Namesodium;3-aminobenzenesulfonate;azete
SMILESC1=CN=C1.Nc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H7NO3S.C3H3N.Na/c7-5-2-1-3-6(4-5)11(8,9)10;1-2-4-3-1;/h1-4H,7H2,(H,8,9,10);1-3H;/q;;+1/p-1
InChIKeyFMIPPJBHMQRIHC-UHFFFAOYSA-M
XLogP-2.24
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;azete?
The IUPAC name of sodium;3-aminobenzenesulfonate;azete (CID 88639402) is sodium;3-aminobenzenesulfonate;azete.
What is the SMILES notation for sodium;3-aminobenzenesulfonate;azete?
The canonical SMILES for sodium;3-aminobenzenesulfonate;azete is C1=CN=C1.Nc1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium;3-aminobenzenesulfonate;azete?
The InChIKey is FMIPPJBHMQRIHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S.C3H3N.Na/c7-5-2-1-3-6(4-5)11(8,9)10;1-2-4-3-1;/h1-4H,7H2,(H,8,9,10);1-3H;/q;;+1/p-1.
What are the key properties of sodium;3-aminobenzenesulfonate;azete?
sodium;3-aminobenzenesulfonate;azete has a molecular weight of 248.24 g/mol, XLogP of -2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-aminobenzenesulfonate;azete is sourced from PubChem (CID 88639402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).