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

C9H5ClFN3O3S — CID 174355411

IUPAC4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)c(-c2ncnc(F)n2)c1
InChIInChI=1S/C9H5ClFN3O3S/c10-7-2-1-5(18(15,16)17)3-6(7)8-12-4-13-9(11)14-8/h1-4H,(H,15,16,17)
InChIKeyMPEGITQUEHACCF-UHFFFAOYSA-N
MW289.68 g/mol
LogP1.58
Rot. Bonds2

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

4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid (PubChem CID 174355411) has the molecular formula C9H5ClFN3O3S and a molecular weight of 289.68 g/mol. Its IUPAC name is 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid
PubChem CID174355411
Molecular FormulaC9H5ClFN3O3S
Molecular Weight289.68 g/mol
Exact Mass288.97
IUPAC Name4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)c(-c2ncnc(F)n2)c1
InChIInChI=1S/C9H5ClFN3O3S/c10-7-2-1-5(18(15,16)17)3-6(7)8-12-4-13-9(11)14-8/h1-4H,(H,15,16,17)
InChIKeyMPEGITQUEHACCF-UHFFFAOYSA-N
XLogP1.58
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 51.58
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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Related Compounds

4-(4-Fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid
CID 174455538
4-(1,3,5-Triazin-2-yl)benzenesulfonic acid
CID 88327379
3-(1,3,5-Triazin-2-yl)benzenesulfonic acid
CID 91163679
2-Chloro-4-[4-(4-sulfophenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid
CID 140442923
4-(4-Chloro-1,3,5-triazin-2-yl)benzenesulfonic acid
CID 174468039

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid?
The IUPAC name of 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid (CID 174355411) is 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)c(-c2ncnc(F)n2)c1.
What is the InChIKey of 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid?
The InChIKey is MPEGITQUEHACCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O3S/c10-7-2-1-5(18(15,16)17)3-6(7)8-12-4-13-9(11)14-8/h1-4H,(H,15,16,17).
What are the key properties of 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid?
4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid has a molecular weight of 289.68 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-fluoro-1,3,5-triazin-2-yl)benzenesulfonic acid is sourced from PubChem (CID 174355411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).