methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate

C10H16O5S — CID 11831789

IUPACmethyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate
SMILESCOC(=O)C(OS(C)(=O)=O)C1=CCCCC1
InChIInChI=1S/C10H16O5S/c1-14-10(11)9(15-16(2,12)13)8-6-4-3-5-7-8/h6,9H,3-5,7H2,1-2H3
InChIKeyRQMWTGWHLXOYBQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.00
Rot. Bonds4

About methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate

methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate (PubChem CID 11831789) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate.

Molecular Properties

Compound Namemethyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate
PubChem CID11831789
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Namemethyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate
SMILESCOC(=O)C(OS(C)(=O)=O)C1=CCCCC1
InChIInChI=1S/C10H16O5S/c1-14-10(11)9(15-16(2,12)13)8-6-4-3-5-7-8/h6,9H,3-5,7H2,1-2H3
InChIKeyRQMWTGWHLXOYBQ-UHFFFAOYSA-N
XLogP1.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopenten-1-yl)-2-methylsulfonyloxyacetate
CID 15070290
1-(cyclohexen-1-yl)ethyl methyl carbonate
CID 102371125
[1-(cyclohepten-1-yl)-2-methylsulfonylpropyl]hydrazine
CID 106650275
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
CID 165457413
dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate
CID 10090187
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
CID 11129313
1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 106656405
methyl 2-methylsulfonyloxypropanoate
CID 11480830
ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
CID 101090880

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate?
The IUPAC name of methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate (CID 11831789) is methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate.
What is the SMILES notation for methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate?
The canonical SMILES for methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate is COC(=O)C(OS(C)(=O)=O)C1=CCCCC1.
What is the InChIKey of methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate?
The InChIKey is RQMWTGWHLXOYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-14-10(11)9(15-16(2,12)13)8-6-4-3-5-7-8/h6,9H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate?
methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate has a molecular weight of 248.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexen-1-yl)-2-methylsulfonyloxyacetate is sourced from PubChem (CID 11831789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).