trisodium;pyrazine-2,3,5-trisulfonate

C4HN2Na3O9S3 — CID 142696681

IUPACtrisodium;pyrazine-2,3,5-trisulfonate
SMILESO=S(=O)([O-])c1cnc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C4H4N2O9S3.3Na/c7-16(8,9)2-1-5-3(17(10,11)12)4(6-2)18(13,14)15;;;/h1H,(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyCCQANZQOYJXYSI-UHFFFAOYSA-K
MW386.23 g/mol
LogP-11.80
Rot. Bonds3

About trisodium;pyrazine-2,3,5-trisulfonate

trisodium;pyrazine-2,3,5-trisulfonate (PubChem CID 142696681) has the molecular formula C4HN2Na3O9S3 and a molecular weight of 386.23 g/mol. Its IUPAC name is trisodium;pyrazine-2,3,5-trisulfonate.

Molecular Properties

Compound Nametrisodium;pyrazine-2,3,5-trisulfonate
PubChem CID142696681
Molecular FormulaC4HN2Na3O9S3
Molecular Weight386.23 g/mol
Exact Mass385.85
IUPAC Nametrisodium;pyrazine-2,3,5-trisulfonate
SMILESO=S(=O)([O-])c1cnc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C4H4N2O9S3.3Na/c7-16(8,9)2-1-5-3(17(10,11)12)4(6-2)18(13,14)15;;;/h1H,(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyCCQANZQOYJXYSI-UHFFFAOYSA-K
XLogP-11.80
TPSA197.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.23
LogP ≤ 5-11.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

pyrazine-2,3,5-trisulfonic acid
CID 142696682
sodium 5-chloropyrazine-2-sulfonate
CID 175409711
sodium 4-methylpyridine-2-sulfonate
CID 23692143
barium(2+);bis(pyridine-2-sulfonate)
CID 154925532
pyridine-2,3,4,5-tetrasulfonic acid
CID 19377942
pyrazine-2,5-disulfonic acid
CID 88797746
1,3,5-triazine-2,4,6-trisulfonate
CID 158016627
sodium 2-amino-1H-imidazole-5-sulfonate
CID 23712013
potassium 6-chloropyridine-2-sulfonate
CID 23713291
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate
CID 22945024
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636

Frequently Asked Questions

What is the IUPAC name of trisodium;pyrazine-2,3,5-trisulfonate?
The IUPAC name of trisodium;pyrazine-2,3,5-trisulfonate (CID 142696681) is trisodium;pyrazine-2,3,5-trisulfonate.
What is the SMILES notation for trisodium;pyrazine-2,3,5-trisulfonate?
The canonical SMILES for trisodium;pyrazine-2,3,5-trisulfonate is O=S(=O)([O-])c1cnc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;pyrazine-2,3,5-trisulfonate?
The InChIKey is CCQANZQOYJXYSI-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H4N2O9S3.3Na/c7-16(8,9)2-1-5-3(17(10,11)12)4(6-2)18(13,14)15;;;/h1H,(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3.
What are the key properties of trisodium;pyrazine-2,3,5-trisulfonate?
trisodium;pyrazine-2,3,5-trisulfonate has a molecular weight of 386.23 g/mol, XLogP of -11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;pyrazine-2,3,5-trisulfonate is sourced from PubChem (CID 142696681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).