diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate

C20H20O9S — CID 25493165

IUPACdiethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)c2cccc(C(=O)OC)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H20O9S/c1-4-27-19(22)14-9-15(20(23)28-5-2)11-16(10-14)29-30(24,25)17-8-6-7-13(12-17)18(21)26-3/h6-12H,4-5H2,1-3H3
InChIKeyLEWLQMNADWCWAI-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.59
Rot. Bonds8

About diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate

diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate (PubChem CID 25493165) has the molecular formula C20H20O9S and a molecular weight of 436.44 g/mol. Its IUPAC name is diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
PubChem CID25493165
Molecular FormulaC20H20O9S
Molecular Weight436.44 g/mol
Exact Mass436.08
IUPAC Namediethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)c2cccc(C(=O)OC)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C20H20O9S/c1-4-27-19(22)14-9-15(20(23)28-5-2)11-16(10-14)29-30(24,25)17-8-6-7-13(12-17)18(21)26-3/h6-12H,4-5H2,1-3H3
InChIKeyLEWLQMNADWCWAI-UHFFFAOYSA-N
XLogP2.59
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
CID 88801735
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
CID 31701916
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate (CID 25493165) is diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate is CCOC(=O)c1cc(OS(=O)(=O)c2cccc(C(=O)OC)c2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate?
The InChIKey is LEWLQMNADWCWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O9S/c1-4-27-19(22)14-9-15(20(23)28-5-2)11-16(10-14)29-30(24,25)17-8-6-7-13(12-17)18(21)26-3/h6-12H,4-5H2,1-3H3.
What are the key properties of diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate?
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate has a molecular weight of 436.44 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 25493165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).