5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid

C24H17F3N2O3S — CID 57469014

IUPAC5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cncc(S(=O)(=O)O)c3)c2)n1
InChIInChI=1S/C24H17F3N2O3S/c1-15-9-19(16-5-7-21(8-6-16)24(25,26)27)12-23(29-15)18-4-2-3-17(10-18)20-11-22(14-28-13-20)33(30,31)32/h2-14H,1H3,(H,30,31,32)
InChIKeyBSWLPPWXFBZVMB-UHFFFAOYSA-N
MW470.47 g/mol
LogP6.05
Rot. Bonds4

About 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid

5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid (PubChem CID 57469014) has the molecular formula C24H17F3N2O3S and a molecular weight of 470.47 g/mol. Its IUPAC name is 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid
PubChem CID57469014
Molecular FormulaC24H17F3N2O3S
Molecular Weight470.47 g/mol
Exact Mass470.09
IUPAC Name5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cncc(S(=O)(=O)O)c3)c2)n1
InChIInChI=1S/C24H17F3N2O3S/c1-15-9-19(16-5-7-21(8-6-16)24(25,26)27)12-23(29-15)18-4-2-3-17(10-18)20-11-22(14-28-13-20)33(30,31)32/h2-14H,1H3,(H,30,31,32)
InChIKeyBSWLPPWXFBZVMB-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 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid?
The IUPAC name of 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid (CID 57469014) is 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid.
What is the SMILES notation for 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid?
The canonical SMILES for 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cncc(S(=O)(=O)O)c3)c2)n1.
What is the InChIKey of 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid?
The InChIKey is BSWLPPWXFBZVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3S/c1-15-9-19(16-5-7-21(8-6-16)24(25,26)27)12-23(29-15)18-4-2-3-17(10-18)20-11-22(14-28-13-20)33(30,31)32/h2-14H,1H3,(H,30,31,32).
What are the key properties of 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid?
5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic 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 5-[3-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]pyridine-3-sulfonic acid is sourced from PubChem (CID 57469014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).