3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C15H18F6O7S — CID 167078212

IUPAC3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2OCC1CO1
InChIInChI=1S/C15H18F6O7S/c16-14(17,18)13(15(19,20)21,6-29(23,24)25)28-12(22)10-2-8-1-7(10)3-11(8)27-5-9-4-26-9/h7-11H,1-6H2,(H,23,24,25)
InChIKeyJQWLDXYNPKYFIP-UHFFFAOYSA-N
MW456.36 g/mol
LogP2.11
Rot. Bonds7

About 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 167078212) has the molecular formula C15H18F6O7S and a molecular weight of 456.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID167078212
Molecular FormulaC15H18F6O7S
Molecular Weight456.36 g/mol
Exact Mass456.07
IUPAC Name3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2OCC1CO1
InChIInChI=1S/C15H18F6O7S/c16-14(17,18)13(15(19,20)21,6-29(23,24)25)28-12(22)10-2-8-1-7(10)3-11(8)27-5-9-4-26-9/h7-11H,1-6H2,(H,23,24,25)
InChIKeyJQWLDXYNPKYFIP-UHFFFAOYSA-N
XLogP2.11
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 167078212) is 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[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-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2OCC1CO1.
What is the InChIKey of 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is JQWLDXYNPKYFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O7S/c16-14(17,18)13(15(19,20)21,6-29(23,24)25)28-12(22)10-2-8-1-7(10)3-11(8)27-5-9-4-26-9/h7-11H,1-6H2,(H,23,24,25).
What are the key properties of 3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 456.36 g/mol, XLogP of 2.11, 7 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-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 167078212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).