2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid

C8H6F3NO3S — CID 73446737

IUPAC2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
SMILESO=S(=O)(O)C=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H6F3NO3S/c9-8(10,11)7-2-1-6(5-12-7)3-4-16(13,14)15/h1-5H,(H,13,14,15)
InChIKeyZTLIXMWCVKRGQY-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.96
Rot. Bonds2

About 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid

2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid (PubChem CID 73446737) has the molecular formula C8H6F3NO3S and a molecular weight of 253.20 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
PubChem CID73446737
Molecular FormulaC8H6F3NO3S
Molecular Weight253.20 g/mol
Exact Mass253.00
IUPAC Name2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
SMILESO=S(=O)(O)C=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H6F3NO3S/c9-8(10,11)7-2-1-6(5-12-7)3-4-16(13,14)15/h1-5H,(H,13,14,15)
InChIKeyZTLIXMWCVKRGQY-UHFFFAOYSA-N
XLogP1.96
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.96
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 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
The IUPAC name of 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid (CID 73446737) is 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid.
What is the SMILES notation for 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
The canonical SMILES for 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid is O=S(=O)(O)C=Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
The InChIKey is ZTLIXMWCVKRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3S/c9-8(10,11)7-2-1-6(5-12-7)3-4-16(13,14)15/h1-5H,(H,13,14,15).
What are the key properties of 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid?
2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid has a molecular weight of 253.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid is sourced from PubChem (CID 73446737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).