ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate

C27H44O9S — CID 87549216

IUPACethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCOC(=O)C1CCC(OCOC)CC1.COCOC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24O5S.C11H20O4/c1-13-3-9-16(10-4-13)22(17,18)21-11-14-5-7-15(8-6-14)20-12-19-2;1-3-14-11(12)9-4-6-10(7-5-9)15-8-13-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyUMJFJWFTIMWMIS-UHFFFAOYSA-N
MW544.71 g/mol
LogP4.61
Rot. Bonds12

About ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate

ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 87549216) has the molecular formula C27H44O9S and a molecular weight of 544.71 g/mol. Its IUPAC name is ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID87549216
Molecular FormulaC27H44O9S
Molecular Weight544.71 g/mol
Exact Mass544.27
IUPAC Nameethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCOC(=O)C1CCC(OCOC)CC1.COCOC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24O5S.C11H20O4/c1-13-3-9-16(10-4-13)22(17,18)21-11-14-5-7-15(8-6-14)20-12-19-2;1-3-14-11(12)9-4-6-10(7-5-9)15-8-13-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyUMJFJWFTIMWMIS-UHFFFAOYSA-N
XLogP4.61
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate
CID 86678799
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate (CID 87549216) is ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate is CCOC(=O)C1CCC(OCOC)CC1.COCOC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is UMJFJWFTIMWMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S.C11H20O4/c1-13-3-9-16(10-4-13)22(17,18)21-11-14-5-7-15(8-6-14)20-12-19-2;1-3-14-11(12)9-4-6-10(7-5-9)15-8-13-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3;9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 544.71 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87549216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).