4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid

C9H6ClN3O3S — CID 174468039

IUPAC4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncnc(Cl)n2)cc1
InChIInChI=1S/C9H6ClN3O3S/c10-9-12-5-11-8(13-9)6-1-3-7(4-2-6)17(14,15)16/h1-5H,(H,14,15,16)
InChIKeyORQTXUVDHPCSDE-UHFFFAOYSA-N
MW271.69 g/mol
LogP1.44
Rot. Bonds2

About 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid

4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid (PubChem CID 174468039) has the molecular formula C9H6ClN3O3S and a molecular weight of 271.69 g/mol. Its IUPAC name is 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid
PubChem CID174468039
Molecular FormulaC9H6ClN3O3S
Molecular Weight271.69 g/mol
Exact Mass270.98
IUPAC Name4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncnc(Cl)n2)cc1
InChIInChI=1S/C9H6ClN3O3S/c10-9-12-5-11-8(13-9)6-1-3-7(4-2-6)17(14,15)16/h1-5H,(H,14,15,16)
InChIKeyORQTXUVDHPCSDE-UHFFFAOYSA-N
XLogP1.44
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 51.44
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 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid (CID 174468039) is 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ncnc(Cl)n2)cc1.
What is the InChIKey of 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid?
The InChIKey is ORQTXUVDHPCSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3S/c10-9-12-5-11-8(13-9)6-1-3-7(4-2-6)17(14,15)16/h1-5H,(H,14,15,16).
What are the key properties of 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid?
4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid has a molecular weight of 271.69 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,3,5-triazin-2-yl)benzenesulfonic acid is sourced from PubChem (CID 174468039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).