diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate

C16H13F9O7S — CID 162534889

IUPACdiethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCC)c1
InChIInChI=1S/C16H13F9O7S/c1-3-30-11(26)8-5-9(12(27)31-4-2)7-10(6-8)32-33(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-7H,3-4H2,1-2H3
InChIKeyKUDNPNNHQXQELL-UHFFFAOYSA-N
MW520.32 g/mol
LogP4.17
Rot. Bonds9

About diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate

diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate (PubChem CID 162534889) has the molecular formula C16H13F9O7S and a molecular weight of 520.32 g/mol. Its IUPAC name is diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
PubChem CID162534889
Molecular FormulaC16H13F9O7S
Molecular Weight520.32 g/mol
Exact Mass520.02
IUPAC Namediethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCC)c1
InChIInChI=1S/C16H13F9O7S/c1-3-30-11(26)8-5-9(12(27)31-4-2)7-10(6-8)32-33(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-7H,3-4H2,1-2H3
InChIKeyKUDNPNNHQXQELL-UHFFFAOYSA-N
XLogP4.17
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.32
LogP ≤ 54.17
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
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 162537534
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate
CID 86619542
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
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 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate (CID 162534889) is diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate?
The InChIKey is KUDNPNNHQXQELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9O7S/c1-3-30-11(26)8-5-9(12(27)31-4-2)7-10(6-8)32-33(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate?
diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate has a molecular weight of 520.32 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 162534889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).