sulfo(1,3,5-triazin-2-yl)sulfamic acid

C3H4N4O6S2 — CID 69289906

IUPACsulfo(1,3,5-triazin-2-yl)sulfamic acid
SMILESO=S(=O)(O)N(c1ncncn1)S(=O)(=O)O
InChIInChI=1S/C3H4N4O6S2/c8-14(9,10)7(15(11,12)13)3-5-1-4-2-6-3/h1-2H,(H,8,9,10)(H,11,12,13)
InChIKeyYBKKHGMPFZOSAV-UHFFFAOYSA-N
MW256.22 g/mol
LogP-1.72
Rot. Bonds3

About sulfo(1,3,5-triazin-2-yl)sulfamic acid

sulfo(1,3,5-triazin-2-yl)sulfamic acid (PubChem CID 69289906) has the molecular formula C3H4N4O6S2 and a molecular weight of 256.22 g/mol. Its IUPAC name is sulfo(1,3,5-triazin-2-yl)sulfamic acid.

Molecular Properties

Compound Namesulfo(1,3,5-triazin-2-yl)sulfamic acid
PubChem CID69289906
Molecular FormulaC3H4N4O6S2
Molecular Weight256.22 g/mol
Exact Mass255.96
IUPAC Namesulfo(1,3,5-triazin-2-yl)sulfamic acid
SMILESO=S(=O)(O)N(c1ncncn1)S(=O)(=O)O
InChIInChI=1S/C3H4N4O6S2/c8-14(9,10)7(15(11,12)13)3-5-1-4-2-6-3/h1-2H,(H,8,9,10)(H,11,12,13)
InChIKeyYBKKHGMPFZOSAV-UHFFFAOYSA-N
XLogP-1.72
TPSA150.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 sulfo(1,3,5-triazin-2-yl)sulfamic acid?
The IUPAC name of sulfo(1,3,5-triazin-2-yl)sulfamic acid (CID 69289906) is sulfo(1,3,5-triazin-2-yl)sulfamic acid.
What is the SMILES notation for sulfo(1,3,5-triazin-2-yl)sulfamic acid?
The canonical SMILES for sulfo(1,3,5-triazin-2-yl)sulfamic acid is O=S(=O)(O)N(c1ncncn1)S(=O)(=O)O.
What is the InChIKey of sulfo(1,3,5-triazin-2-yl)sulfamic acid?
The InChIKey is YBKKHGMPFZOSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O6S2/c8-14(9,10)7(15(11,12)13)3-5-1-4-2-6-3/h1-2H,(H,8,9,10)(H,11,12,13).
What are the key properties of sulfo(1,3,5-triazin-2-yl)sulfamic acid?
sulfo(1,3,5-triazin-2-yl)sulfamic acid has a molecular weight of 256.22 g/mol, XLogP of -1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo(1,3,5-triazin-2-yl)sulfamic acid is sourced from PubChem (CID 69289906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).