3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid

C13H10F6O8S — CID 155323453

IUPAC3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O8S/c14-12(15,16)11(13(17,18)19,5-28(24,25)26)27-9(22)2-1-6-3-7(20)10(23)8(21)4-6/h1-4,20-21,23H,5H2,(H,24,25,26)/b2-1+
InChIKeyUTCAAIYDCIQUJQ-OWOJBTEDSA-N
MW440.27 g/mol
LogP2.11
Rot. Bonds5

About 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid (PubChem CID 155323453) has the molecular formula C13H10F6O8S and a molecular weight of 440.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid
PubChem CID155323453
Molecular FormulaC13H10F6O8S
Molecular Weight440.27 g/mol
Exact Mass440.00
IUPAC Name3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O8S/c14-12(15,16)11(13(17,18)19,5-28(24,25)26)27-9(22)2-1-6-3-7(20)10(23)8(21)4-6/h1-4,20-21,23H,5H2,(H,24,25,26)/b2-1+
InChIKeyUTCAAIYDCIQUJQ-OWOJBTEDSA-N
XLogP2.11
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid (CID 155323453) is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid is O=C(/C=C/c1cc(O)c(O)c(O)c1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid?
The InChIKey is UTCAAIYDCIQUJQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H10F6O8S/c14-12(15,16)11(13(17,18)19,5-28(24,25)26)27-9(22)2-1-6-3-7(20)10(23)8(21)4-6/h1-4,20-21,23H,5H2,(H,24,25,26)/b2-1+.
What are the key properties of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid has a molecular weight of 440.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 155323453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).