4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid

C12H7F9O3S — CID 141497500

IUPAC4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid
SMILESO=S(=O)(O)C(Cc1cccc(C(F)(F)F)c1)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F9O3S/c13-10(14,15)7-3-1-2-6(4-7)5-8(25(22,23)24)9(11(16,17)18)12(19,20)21/h1-4H,5H2,(H,22,23,24)
InChIKeyYEOUWHBVFWFGTA-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.51
Rot. Bonds3

About 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid

4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid (PubChem CID 141497500) has the molecular formula C12H7F9O3S and a molecular weight of 402.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid
PubChem CID141497500
Molecular FormulaC12H7F9O3S
Molecular Weight402.23 g/mol
Exact Mass402.00
IUPAC Name4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid
SMILESO=S(=O)(O)C(Cc1cccc(C(F)(F)F)c1)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F9O3S/c13-10(14,15)7-3-1-2-6(4-7)5-8(25(22,23)24)9(11(16,17)18)12(19,20)21/h1-4H,5H2,(H,22,23,24)
InChIKeyYEOUWHBVFWFGTA-UHFFFAOYSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
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CID 17396525

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid?
The IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid (CID 141497500) is 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid is O=S(=O)(O)C(Cc1cccc(C(F)(F)F)c1)=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid?
The InChIKey is YEOUWHBVFWFGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F9O3S/c13-10(14,15)7-3-1-2-6(4-7)5-8(25(22,23)24)9(11(16,17)18)12(19,20)21/h1-4H,5H2,(H,22,23,24).
What are the key properties of 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid?
4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid has a molecular weight of 402.23 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid is sourced from PubChem (CID 141497500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).