ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate

C16H11F9O7S — CID 163392765

IUPACethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2O1
InChIInChI=1S/C16H11F9O7S/c1-2-30-12(27)11-6-9(26)8-4-3-7(5-10(8)31-11)32-33(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-5,11H,2,6H2,1H3/t11-/m0/s1
InChIKeyJINOTKULHMBXKJ-NSHDSACASA-N
MW518.31 g/mol
LogP3.72
Rot. Bonds7

About ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate

ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate (PubChem CID 163392765) has the molecular formula C16H11F9O7S and a molecular weight of 518.31 g/mol. Its IUPAC name is ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate
PubChem CID163392765
Molecular FormulaC16H11F9O7S
Molecular Weight518.31 g/mol
Exact Mass518.01
IUPAC Nameethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2O1
InChIInChI=1S/C16H11F9O7S/c1-2-30-12(27)11-6-9(26)8-4-3-7(5-10(8)31-11)32-33(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-5,11H,2,6H2,1H3/t11-/m0/s1
InChIKeyJINOTKULHMBXKJ-NSHDSACASA-N
XLogP3.72
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946
diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
CID 162534889
ethyl 2-(7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)acetate
CID 101494376
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate
CID 173489747
ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 85347265
ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 11010912
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
7-methyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 16643032

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate?
The IUPAC name of ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate (CID 163392765) is ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate.
What is the SMILES notation for ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate?
The canonical SMILES for ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate is CCOC(=O)[C@@H]1CC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2O1.
What is the InChIKey of ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate?
The InChIKey is JINOTKULHMBXKJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H11F9O7S/c1-2-30-12(27)11-6-9(26)8-4-3-7(5-10(8)31-11)32-33(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-5,11H,2,6H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate?
ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate has a molecular weight of 518.31 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-oxo-2,3-dihydrochromene-2-carboxylate is sourced from PubChem (CID 163392765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).