3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C16H18F6O8S — CID 126555086

IUPAC3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC1CC2OC1CC2C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O8S/c1-7(2)12(23)28-5-8-3-11-9(4-10(8)29-11)13(24)30-14(15(17,18)19,16(20,21)22)6-31(25,26)27/h8-11H,1,3-6H2,2H3,(H,25,26,27)
InChIKeyALXGAYHZRUEWDQ-UHFFFAOYSA-N
MW484.37 g/mol
LogP2.19
Rot. Bonds7

About 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 126555086) has the molecular formula C16H18F6O8S and a molecular weight of 484.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID126555086
Molecular FormulaC16H18F6O8S
Molecular Weight484.37 g/mol
Exact Mass484.06
IUPAC Name3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OCC1CC2OC1CC2C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O8S/c1-7(2)12(23)28-5-8-3-11-9(4-10(8)29-11)13(24)30-14(15(17,18)19,16(20,21)22)6-31(25,26)27/h8-11H,1,3-6H2,2H3,(H,25,26,27)
InChIKeyALXGAYHZRUEWDQ-UHFFFAOYSA-N
XLogP2.19
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 126555086) is 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=C(C)C(=O)OCC1CC2OC1CC2C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is ALXGAYHZRUEWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O8S/c1-7(2)12(23)28-5-8-3-11-9(4-10(8)29-11)13(24)30-14(15(17,18)19,16(20,21)22)6-31(25,26)27/h8-11H,1,3-6H2,2H3,(H,25,26,27).
What are the key properties of 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 484.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 126555086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).