methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate

C17H26O4S — CID 21392681

IUPACmethanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
SMILESCO.Cc1ccc(S(=O)(=O)OC23CCC(C)(CC2)CC3)cc1
InChIInChI=1S/C16H22O3S.CH4O/c1-13-3-5-14(6-4-13)20(17,18)19-16-10-7-15(2,8-11-16)9-12-16;1-2/h3-6H,7-12H2,1-2H3;2H,1H3
InChIKeyCIMVXDWILHRNLA-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.42
Rot. Bonds3

About methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate

methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate (PubChem CID 21392681) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
PubChem CID21392681
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Namemethanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
SMILESCO.Cc1ccc(S(=O)(=O)OC23CCC(C)(CC2)CC3)cc1
InChIInChI=1S/C16H22O3S.CH4O/c1-13-3-5-14(6-4-13)20(17,18)19-16-10-7-15(2,8-11-16)9-12-16;1-2/h3-6H,7-12H2,1-2H3;2H,1H3
InChIKeyCIMVXDWILHRNLA-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 125470094
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
CID 87625142
(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) methanesulfonate;(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) 4-methylbenzenesulfonate
CID 91100266
(2-ethylsulfanylimidazolidin-2-yl) 4-methylbenzenesulfonate
CID 101247211
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
CID 177008784
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462

Frequently Asked Questions

What is the IUPAC name of methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate?
The IUPAC name of methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate (CID 21392681) is methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate.
What is the SMILES notation for methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate?
The canonical SMILES for methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate is CO.Cc1ccc(S(=O)(=O)OC23CCC(C)(CC2)CC3)cc1.
What is the InChIKey of methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate?
The InChIKey is CIMVXDWILHRNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S.CH4O/c1-13-3-5-14(6-4-13)20(17,18)19-16-10-7-15(2,8-11-16)9-12-16;1-2/h3-6H,7-12H2,1-2H3;2H,1H3.
What are the key properties of methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate?
methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate has a molecular weight of 326.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 21392681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).