3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate

C17H19F6O5S- — CID 59445727

IUPAC3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H20F6O5S/c18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,25,26,27)/p-1
InChIKeyRAVIKUGMYOFSHL-UHFFFAOYSA-M
MW449.39 g/mol
LogP3.26
Rot. Bonds4

About 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 59445727) has the molecular formula C17H19F6O5S- and a molecular weight of 449.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID59445727
Molecular FormulaC17H19F6O5S-
Molecular Weight449.39 g/mol
Exact Mass449.09
IUPAC Name3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H20F6O5S/c18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,25,26,27)/p-1
InChIKeyRAVIKUGMYOFSHL-UHFFFAOYSA-M
XLogP3.26
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_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-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 59445727) is 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is RAVIKUGMYOFSHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20F6O5S/c18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,25,26,27)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 449.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 59445727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).