ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate

C16H21NO5S — CID 86678799

IUPACethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=NOS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H21NO5S/c1-3-21-16(18)13-6-8-14(9-7-13)17-22-23(19,20)15-10-4-12(2)5-11-15/h4-5,10-11,13H,3,6-9H2,1-2H3/b17-14-
InChIKeyWEOCFGGJSXETBB-VKAVYKQESA-N
MW339.41 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate

ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate (PubChem CID 86678799) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate
PubChem CID86678799
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=NOS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H21NO5S/c1-3-21-16(18)13-6-8-14(9-7-13)17-22-23(19,20)15-10-4-12(2)5-11-15/h4-5,10-11,13H,3,6-9H2,1-2H3/b17-14-
InChIKeyWEOCFGGJSXETBB-VKAVYKQESA-N
XLogP2.81
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549216
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate
CID 142508498
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate (CID 86678799) is ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate is CCOC(=O)C1CCC(=NOS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate?
The InChIKey is WEOCFGGJSXETBB-VKAVYKQESA-N. The full InChI is InChI=1S/C16H21NO5S/c1-3-21-16(18)13-6-8-14(9-7-13)17-22-23(19,20)15-10-4-12(2)5-11-15/h4-5,10-11,13H,3,6-9H2,1-2H3/b17-14-.
What are the key properties of ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate?
ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate is sourced from PubChem (CID 86678799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).