[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate

C16H24O5S — CID 87549085

IUPAC[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCOCOC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24O5S/c1-13-3-9-16(10-4-13)22(17,18)21-11-14-5-7-15(8-6-14)20-12-19-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyMPXVLWCTAZJHEY-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.88
Rot. Bonds7

About [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate

[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 87549085) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID87549085
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCOCOC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24O5S/c1-13-3-9-16(10-4-13)22(17,18)21-11-14-5-7-15(8-6-14)20-12-19-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyMPXVLWCTAZJHEY-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549216
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 142383289
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate (CID 87549085) is [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate is COCOC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is MPXVLWCTAZJHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-13-3-9-16(10-4-13)22(17,18)21-11-14-5-7-15(8-6-14)20-12-19-2/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3.
What are the key properties of [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 328.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87549085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).