4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid

C4H6N4O6S2 — CID 173420894

IUPAC4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)CNc1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H6N4O6S2/c9-15(10,11)2-7-3-5-1-6-4(8-3)16(12,13)14/h1H,2H2,(H,9,10,11)(H,12,13,14)(H,5,6,7,8)
InChIKeyZRXIQYKVWMLUOK-UHFFFAOYSA-N
MW270.25 g/mol
LogP-1.62
Rot. Bonds4

About 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid

4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid (PubChem CID 173420894) has the molecular formula C4H6N4O6S2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid
PubChem CID173420894
Molecular FormulaC4H6N4O6S2
Molecular Weight270.25 g/mol
Exact Mass269.97
IUPAC Name4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)CNc1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C4H6N4O6S2/c9-15(10,11)2-7-3-5-1-6-4(8-3)16(12,13)14/h1H,2H2,(H,9,10,11)(H,12,13,14)(H,5,6,7,8)
InChIKeyZRXIQYKVWMLUOK-UHFFFAOYSA-N
XLogP-1.62
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid (CID 173420894) is 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid is O=S(=O)(O)CNc1ncnc(S(=O)(=O)O)n1.
What is the InChIKey of 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid?
The InChIKey is ZRXIQYKVWMLUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O6S2/c9-15(10,11)2-7-3-5-1-6-4(8-3)16(12,13)14/h1H,2H2,(H,9,10,11)(H,12,13,14)(H,5,6,7,8).
What are the key properties of 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid?
4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid has a molecular weight of 270.25 g/mol, XLogP of -1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfomethylamino)-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 173420894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).