sodium 2,3,4-triaminobenzenesulfonate

C6H8N3NaO3S — CID 175411941

IUPACsodium 2,3,4-triaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)[O-])c(N)c1N.[Na+]
InChIInChI=1S/C6H9N3O3S.Na/c7-3-1-2-4(13(10,11)12)6(9)5(3)8;/h1-2H,7-9H2,(H,10,11,12);/q;+1/p-1
InChIKeyCDYBEZLWHQMVFA-UHFFFAOYSA-M
MW225.20 g/mol
LogP-3.66
Rot. Bonds1

About sodium 2,3,4-triaminobenzenesulfonate

sodium 2,3,4-triaminobenzenesulfonate (PubChem CID 175411941) has the molecular formula C6H8N3NaO3S and a molecular weight of 225.20 g/mol. Its IUPAC name is sodium 2,3,4-triaminobenzenesulfonate.

Molecular Properties

Compound Namesodium 2,3,4-triaminobenzenesulfonate
PubChem CID175411941
Molecular FormulaC6H8N3NaO3S
Molecular Weight225.20 g/mol
Exact Mass225.02
IUPAC Namesodium 2,3,4-triaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)[O-])c(N)c1N.[Na+]
InChIInChI=1S/C6H9N3O3S.Na/c7-3-1-2-4(13(10,11)12)6(9)5(3)8;/h1-2H,7-9H2,(H,10,11,12);/q;+1/p-1
InChIKeyCDYBEZLWHQMVFA-UHFFFAOYSA-M
XLogP-3.66
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-3.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,3,4-triaminobenzenesulfonate?
The IUPAC name of sodium 2,3,4-triaminobenzenesulfonate (CID 175411941) is sodium 2,3,4-triaminobenzenesulfonate.
What is the SMILES notation for sodium 2,3,4-triaminobenzenesulfonate?
The canonical SMILES for sodium 2,3,4-triaminobenzenesulfonate is Nc1ccc(S(=O)(=O)[O-])c(N)c1N.[Na+].
What is the InChIKey of sodium 2,3,4-triaminobenzenesulfonate?
The InChIKey is CDYBEZLWHQMVFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N3O3S.Na/c7-3-1-2-4(13(10,11)12)6(9)5(3)8;/h1-2H,7-9H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2,3,4-triaminobenzenesulfonate?
sodium 2,3,4-triaminobenzenesulfonate has a molecular weight of 225.20 g/mol, XLogP of -3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4-triaminobenzenesulfonate is sourced from PubChem (CID 175411941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).