3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid

C24H17F3N2O3S — CID 16747649

IUPAC3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)O)c3)n2)n1
InChIInChI=1S/C24H17F3N2O3S/c1-15-12-18(16-8-10-19(11-9-16)24(25,26)27)14-23(28-15)22-7-3-6-21(29-22)17-4-2-5-20(13-17)33(30,31)32/h2-14H,1H3,(H,30,31,32)
InChIKeySXFSMSXGIGKZKD-UHFFFAOYSA-N
MW470.47 g/mol
LogP6.05
Rot. Bonds4

About 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid

3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid (PubChem CID 16747649) has the molecular formula C24H17F3N2O3S and a molecular weight of 470.47 g/mol. Its IUPAC name is 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid
PubChem CID16747649
Molecular FormulaC24H17F3N2O3S
Molecular Weight470.47 g/mol
Exact Mass470.09
IUPAC Name3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)O)c3)n2)n1
InChIInChI=1S/C24H17F3N2O3S/c1-15-12-18(16-8-10-19(11-9-16)24(25,26)27)14-23(28-15)22-7-3-6-21(29-22)17-4-2-5-20(13-17)33(30,31)32/h2-14H,1H3,(H,30,31,32)
InChIKeySXFSMSXGIGKZKD-UHFFFAOYSA-N
XLogP6.05
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid?
The IUPAC name of 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid (CID 16747649) is 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid.
What is the SMILES notation for 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid?
The canonical SMILES for 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)O)c3)n2)n1.
What is the InChIKey of 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid?
The InChIKey is SXFSMSXGIGKZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3S/c1-15-12-18(16-8-10-19(11-9-16)24(25,26)27)14-23(28-15)22-7-3-6-21(29-22)17-4-2-5-20(13-17)33(30,31)32/h2-14H,1H3,(H,30,31,32).
What are the key properties of 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid?
3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid has a molecular weight of 470.47 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid is sourced from PubChem (CID 16747649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).