diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate

C17H22O7S — CID 134836335

IUPACdiethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22O7S/c1-4-22-15(18)17(16(19)23-5-2)10-13(11-17)24-25(20,21)14-8-6-12(3)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyRLQOOHUCNYTFSS-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.98
Rot. Bonds7

About diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate

diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate (PubChem CID 134836335) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate
PubChem CID134836335
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Namediethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22O7S/c1-4-22-15(18)17(16(19)23-5-2)10-13(11-17)24-25(20,21)14-8-6-12(3)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyRLQOOHUCNYTFSS-UHFFFAOYSA-N
XLogP1.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154714999
Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester
CID 11056130
Methyl 3-(p-tolylsulfonyloxy)-2,2-dimethylpropanoate
CID 22479327
6-(4-Methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate
CID 58886718
Tos-PEG3-t-butyl ester
CID 77078284
2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117630932
2-(1-Oxo-2-oxaspiro[4,4]nonan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631350
2-(4,4-Dimethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117631430
2-(5-Oxo-6-oxaspiro[3.4]octan-7-yl)ethyl 4-methylbenzenesulfonate
CID 117632552
3-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)propyl 4-methylbenzenesulfonate
CID 118947215

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate (CID 134836335) is diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate?
The InChIKey is RLQOOHUCNYTFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7S/c1-4-22-15(18)17(16(19)23-5-2)10-13(11-17)24-25(20,21)14-8-6-12(3)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate?
diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate has a molecular weight of 370.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 134836335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).