[4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid

C5H8N4O6S2 — CID 172795411

IUPAC[4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid
SMILESNc1nc(CS(=O)(=O)O)nc(CS(=O)(=O)O)n1
InChIInChI=1S/C5H8N4O6S2/c6-5-8-3(1-16(10,11)12)7-4(9-5)2-17(13,14)15/h1-2H2,(H,10,11,12)(H,13,14,15)(H2,6,7,8,9)
InChIKeyQDEDCFPIAOIRPJ-UHFFFAOYSA-N
MW284.28 g/mol
LogP-1.77
Rot. Bonds4

About [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid

[4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid (PubChem CID 172795411) has the molecular formula C5H8N4O6S2 and a molecular weight of 284.28 g/mol. Its IUPAC name is [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid
PubChem CID172795411
Molecular FormulaC5H8N4O6S2
Molecular Weight284.28 g/mol
Exact Mass283.99
IUPAC Name[4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid
SMILESNc1nc(CS(=O)(=O)O)nc(CS(=O)(=O)O)n1
InChIInChI=1S/C5H8N4O6S2/c6-5-8-3(1-16(10,11)12)7-4(9-5)2-17(13,14)15/h1-2H2,(H,10,11,12)(H,13,14,15)(H2,6,7,8,9)
InChIKeyQDEDCFPIAOIRPJ-UHFFFAOYSA-N
XLogP-1.77
TPSA173.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-1.77
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-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid?
The IUPAC name of [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid (CID 172795411) is [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid.
What is the SMILES notation for [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid?
The canonical SMILES for [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid is Nc1nc(CS(=O)(=O)O)nc(CS(=O)(=O)O)n1.
What is the InChIKey of [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid?
The InChIKey is QDEDCFPIAOIRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O6S2/c6-5-8-3(1-16(10,11)12)7-4(9-5)2-17(13,14)15/h1-2H2,(H,10,11,12)(H,13,14,15)(H2,6,7,8,9).
What are the key properties of [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid?
[4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid has a molecular weight of 284.28 g/mol, XLogP of -1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(sulfomethyl)-1,3,5-triazin-2-yl]methanesulfonic acid is sourced from PubChem (CID 172795411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).