4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid

C15H10FN3O3S — CID 175214643

IUPAC4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncnc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C15H10FN3O3S/c16-12-5-1-10(2-6-12)14-17-9-18-15(19-14)11-3-7-13(8-4-11)23(20,21)22/h1-9H,(H,20,21,22)
InChIKeyGXEUEXJUGVAKLR-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.59
Rot. Bonds3

About 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid

4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid (PubChem CID 175214643) has the molecular formula C15H10FN3O3S and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid
PubChem CID175214643
Molecular FormulaC15H10FN3O3S
Molecular Weight331.33 g/mol
Exact Mass331.04
IUPAC Name4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncnc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C15H10FN3O3S/c16-12-5-1-10(2-6-12)14-17-9-18-15(19-14)11-3-7-13(8-4-11)23(20,21)22/h1-9H,(H,20,21,22)
InChIKeyGXEUEXJUGVAKLR-UHFFFAOYSA-N
XLogP2.59
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.59
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-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid (CID 175214643) is 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ncnc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
The InChIKey is GXEUEXJUGVAKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3S/c16-12-5-1-10(2-6-12)14-17-9-18-15(19-14)11-3-7-13(8-4-11)23(20,21)22/h1-9H,(H,20,21,22).
What are the key properties of 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid has a molecular weight of 331.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid is sourced from PubChem (CID 175214643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).