2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate

C19H23F3O9S2 — CID 89309622

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)CCC(CC(F)(F)F)S(C)(=O)=O)cc1
InChIInChI=1S/C19H23F3O9S2/c1-13(2)17(23)29-9-10-30-18(24)14-4-6-15(7-5-14)31-33(27,28)11-8-16(32(3,25)26)12-19(20,21)22/h4-7,16H,1,8-12H2,2-3H3
InChIKeyLWLLHDZUPJJHLI-UHFFFAOYSA-N
MW516.51 g/mol
LogP2.43
Rot. Bonds12

About 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate (PubChem CID 89309622) has the molecular formula C19H23F3O9S2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate
PubChem CID89309622
Molecular FormulaC19H23F3O9S2
Molecular Weight516.51 g/mol
Exact Mass516.07
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)CCC(CC(F)(F)F)S(C)(=O)=O)cc1
InChIInChI=1S/C19H23F3O9S2/c1-13(2)17(23)29-9-10-30-18(24)14-4-6-15(7-5-14)31-33(27,28)11-8-16(32(3,25)26)12-19(20,21)22/h4-7,16H,1,8-12H2,2-3H3
InChIKeyLWLLHDZUPJJHLI-UHFFFAOYSA-N
XLogP2.43
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate (CID 89309622) is 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)CCC(CC(F)(F)F)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate?
The InChIKey is LWLLHDZUPJJHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O9S2/c1-13(2)17(23)29-9-10-30-18(24)14-4-6-15(7-5-14)31-33(27,28)11-8-16(32(3,25)26)12-19(20,21)22/h4-7,16H,1,8-12H2,2-3H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate has a molecular weight of 516.51 g/mol, XLogP of 2.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-(5,5,5-trifluoro-3-methylsulfonylpentyl)sulfonyloxybenzoate is sourced from PubChem (CID 89309622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).