3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C15H12F6O7S — CID 126549861

IUPAC3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccccc1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H12F6O7S/c1-8(2)11(22)27-10-6-4-3-5-9(10)12(23)28-13(14(16,17)18,15(19,20)21)7-29(24,25)26/h3-6H,1,7H2,2H3,(H,24,25,26)
InChIKeyLAFIGKFUWZXYQZ-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.08
Rot. Bonds6

About 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 126549861) has the molecular formula C15H12F6O7S and a molecular weight of 450.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID126549861
Molecular FormulaC15H12F6O7S
Molecular Weight450.31 g/mol
Exact Mass450.02
IUPAC Name3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccccc1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H12F6O7S/c1-8(2)11(22)27-10-6-4-3-5-9(10)12(23)28-13(14(16,17)18,15(19,20)21)7-29(24,25)26/h3-6H,1,7H2,2H3,(H,24,25,26)
InChIKeyLAFIGKFUWZXYQZ-UHFFFAOYSA-N
XLogP3.08
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 126549861) is 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=C(C)C(=O)Oc1ccccc1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is LAFIGKFUWZXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O7S/c1-8(2)11(22)27-10-6-4-3-5-9(10)12(23)28-13(14(16,17)18,15(19,20)21)7-29(24,25)26/h3-6H,1,7H2,2H3,(H,24,25,26).
What are the key properties of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 450.31 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 126549861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).