(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H17F3O10S — CID 162215391

IUPAC(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)OC)C(F)(F)F
InChIInChI=1S/C16H17F3O10S/c1-5(2)13(20)28-11-9-7(8-10(27-9)12(11)29-15(8)22)14(21)26-6(16(17,18)19)4-30(23,24)25-3/h6-12H,1,4H2,2-3H3
InChIKeyTUDKLZDMAJEFHK-UHFFFAOYSA-N
MW458.36 g/mol
LogP-0.14
Rot. Bonds7

About (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 162215391) has the molecular formula C16H17F3O10S and a molecular weight of 458.36 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID162215391
Molecular FormulaC16H17F3O10S
Molecular Weight458.36 g/mol
Exact Mass458.05
IUPAC Name(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)OC)C(F)(F)F
InChIInChI=1S/C16H17F3O10S/c1-5(2)13(20)28-11-9-7(8-10(27-9)12(11)29-15(8)22)14(21)26-6(16(17,18)19)4-30(23,24)25-3/h6-12H,1,4H2,2-3H3
InChIKeyTUDKLZDMAJEFHK-UHFFFAOYSA-N
XLogP-0.14
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 162215391) is (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)OC)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is TUDKLZDMAJEFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O10S/c1-5(2)13(20)28-11-9-7(8-10(27-9)12(11)29-15(8)22)14(21)26-6(16(17,18)19)4-30(23,24)25-3/h6-12H,1,4H2,2-3H3.
What are the key properties of (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 458.36 g/mol, XLogP of -0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 162215391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).