ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate

C18H24O5S — CID 579330

IUPACethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(OS(=O)(=O)c3ccc(C)cc3)(CC1)CC2
InChIInChI=1S/C18H24O5S/c1-3-22-16(19)17-8-11-18(12-9-17,13-10-17)23-24(20,21)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyLKEONXLMCDMRSV-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate

ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate (PubChem CID 579330) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate
PubChem CID579330
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Nameethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(OS(=O)(=O)c3ccc(C)cc3)(CC1)CC2
InChIInChI=1S/C18H24O5S/c1-3-22-16(19)17-8-11-18(12-9-17,13-10-17)23-24(20,21)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyLKEONXLMCDMRSV-UHFFFAOYSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
Ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 86762203
Tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
4-Butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-[4-methyl-4-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 157757021
4-Butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 159069490
2-[4-[4-[4-(1,1-Difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
CID 159333588
4-Butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 161923984
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
ethyl 1-[(E)-4-(4-methylphenyl)sulfonyloxybut-1-enyl]-2,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 134865071
methyl (1R,4aR)-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970444
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
4-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)butyl 4-methylbenzenesulfonate
CID 156025598

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate (CID 579330) is ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate is CCOC(=O)C12CCC(OS(=O)(=O)c3ccc(C)cc3)(CC1)CC2.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is LKEONXLMCDMRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-3-22-16(19)17-8-11-18(12-9-17,13-10-17)23-24(20,21)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate?
ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 352.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfonyloxybicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 579330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).