3-(1,3,5-triazin-2-yl)benzenesulfonic acid

C9H7N3O3S — CID 91163679

IUPAC3-(1,3,5-triazin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2ncncn2)c1
InChIInChI=1S/C9H7N3O3S/c13-16(14,15)8-3-1-2-7(4-8)9-11-5-10-6-12-9/h1-6H,(H,13,14,15)
InChIKeySUQKIYDLQVSPMX-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.79
Rot. Bonds2

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

3-(1,3,5-triazin-2-yl)benzenesulfonic acid (PubChem CID 91163679) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 3-(1,3,5-triazin-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(1,3,5-triazin-2-yl)benzenesulfonic acid
PubChem CID91163679
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name3-(1,3,5-triazin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2ncncn2)c1
InChIInChI=1S/C9H7N3O3S/c13-16(14,15)8-3-1-2-7(4-8)9-11-5-10-6-12-9/h1-6H,(H,13,14,15)
InChIKeySUQKIYDLQVSPMX-UHFFFAOYSA-N
XLogP0.79
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(1,3,5-triazin-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(1,3,5-triazin-2-yl)benzenesulfonic acid (CID 91163679) is 3-(1,3,5-triazin-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(1,3,5-triazin-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(1,3,5-triazin-2-yl)benzenesulfonic acid is O=S(=O)(O)c1cccc(-c2ncncn2)c1.
What is the InChIKey of 3-(1,3,5-triazin-2-yl)benzenesulfonic acid?
The InChIKey is SUQKIYDLQVSPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c13-16(14,15)8-3-1-2-7(4-8)9-11-5-10-6-12-9/h1-6H,(H,13,14,15).
What are the key properties of 3-(1,3,5-triazin-2-yl)benzenesulfonic acid?
3-(1,3,5-triazin-2-yl)benzenesulfonic acid has a molecular weight of 237.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-triazin-2-yl)benzenesulfonic acid is sourced from PubChem (CID 91163679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).