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

C17H14FN3O3S — CID 175208908

IUPAC4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid
SMILESCc1cc(-c2ncnc(-c3ccc(S(=O)(=O)O)cc3)n2)cc(C)c1F
InChIInChI=1S/C17H14FN3O3S/c1-10-7-13(8-11(2)15(10)18)17-20-9-19-16(21-17)12-3-5-14(6-4-12)25(22,23)24/h3-9H,1-2H3,(H,22,23,24)
InChIKeyGMJQZRAASUKXNS-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.21
Rot. Bonds3

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

4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid (PubChem CID 175208908) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid
PubChem CID175208908
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid
SMILESCc1cc(-c2ncnc(-c3ccc(S(=O)(=O)O)cc3)n2)cc(C)c1F
InChIInChI=1S/C17H14FN3O3S/c1-10-7-13(8-11(2)15(10)18)17-20-9-19-16(21-17)12-3-5-14(6-4-12)25(22,23)24/h3-9H,1-2H3,(H,22,23,24)
InChIKeyGMJQZRAASUKXNS-UHFFFAOYSA-N
XLogP3.21
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.21
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-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid (CID 175208908) is 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid is Cc1cc(-c2ncnc(-c3ccc(S(=O)(=O)O)cc3)n2)cc(C)c1F.
What is the InChIKey of 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
The InChIKey is GMJQZRAASUKXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-10-7-13(8-11(2)15(10)18)17-20-9-19-16(21-17)12-3-5-14(6-4-12)25(22,23)24/h3-9H,1-2H3,(H,22,23,24).
What are the key properties of 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid?
4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid has a molecular weight of 359.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-3,5-dimethylphenyl)-1,3,5-triazin-2-yl]benzenesulfonic acid is sourced from PubChem (CID 175208908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).