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

C26H20F3NO3S — CID 57469016

IUPAC3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid
SMILESCCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)O)c3)c2)n1
InChIInChI=1S/C26H20F3NO3S/c1-2-23-14-21(17-9-11-22(12-10-17)26(27,28)29)16-25(30-23)20-7-3-5-18(13-20)19-6-4-8-24(15-19)34(31,32)33/h3-16H,2H2,1H3,(H,31,32,33)
InChIKeyFTRVONXZKPGOJZ-UHFFFAOYSA-N
MW483.51 g/mol
LogP6.91
Rot. Bonds5

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

3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid (PubChem CID 57469016) has the molecular formula C26H20F3NO3S and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid
PubChem CID57469016
Molecular FormulaC26H20F3NO3S
Molecular Weight483.51 g/mol
Exact Mass483.11
IUPAC Name3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid
SMILESCCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)O)c3)c2)n1
InChIInChI=1S/C26H20F3NO3S/c1-2-23-14-21(17-9-11-22(12-10-17)26(27,28)29)16-25(30-23)20-7-3-5-18(13-20)19-6-4-8-24(15-19)34(31,32)33/h3-16H,2H2,1H3,(H,31,32,33)
InChIKeyFTRVONXZKPGOJZ-UHFFFAOYSA-N
XLogP6.91
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid?
The IUPAC name of 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid (CID 57469016) is 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid?
The canonical SMILES for 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid is CCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)O)c3)c2)n1.
What is the InChIKey of 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid?
The InChIKey is FTRVONXZKPGOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3S/c1-2-23-14-21(17-9-11-22(12-10-17)26(27,28)29)16-25(30-23)20-7-3-5-18(13-20)19-6-4-8-24(15-19)34(31,32)33/h3-16H,2H2,1H3,(H,31,32,33).
What are the key properties of 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid?
3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid has a molecular weight of 483.51 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 57469016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).