cyclohexyl 2-methoxysulfonylacetate

C9H16O5S — CID 90222359

IUPACcyclohexyl 2-methoxysulfonylacetate
SMILESCOS(=O)(=O)CC(=O)OC1CCCCC1
InChIInChI=1S/C9H16O5S/c1-13-15(11,12)7-9(10)14-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyGRLBLKFOHUXYRI-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.84
Rot. Bonds4

About cyclohexyl 2-methoxysulfonylacetate

cyclohexyl 2-methoxysulfonylacetate (PubChem CID 90222359) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is cyclohexyl 2-methoxysulfonylacetate.

Molecular Properties

Compound Namecyclohexyl 2-methoxysulfonylacetate
PubChem CID90222359
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namecyclohexyl 2-methoxysulfonylacetate
SMILESCOS(=O)(=O)CC(=O)OC1CCCCC1
InChIInChI=1S/C9H16O5S/c1-13-15(11,12)7-9(10)14-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyGRLBLKFOHUXYRI-UHFFFAOYSA-N
XLogP0.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate
CID 122599957
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
CID 154117356
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
cyclohexyl 2-tert-butylsulfanylacetate
CID 78840380
dicyclohexyl pentanedioate
CID 15593941
copper;cyclohexyl butanoate
CID 67654151
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
potassium;cyclohexyl butanoate;hydride
CID 174359508
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
magnesium;cyclohexyl butanoate;hydride
CID 174620917
strontium;cyclohexyl butanoate;hydride
CID 173148532

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methoxysulfonylacetate?
The IUPAC name of cyclohexyl 2-methoxysulfonylacetate (CID 90222359) is cyclohexyl 2-methoxysulfonylacetate.
What is the SMILES notation for cyclohexyl 2-methoxysulfonylacetate?
The canonical SMILES for cyclohexyl 2-methoxysulfonylacetate is COS(=O)(=O)CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-methoxysulfonylacetate?
The InChIKey is GRLBLKFOHUXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-13-15(11,12)7-9(10)14-8-5-3-2-4-6-8/h8H,2-7H2,1H3.
What are the key properties of cyclohexyl 2-methoxysulfonylacetate?
cyclohexyl 2-methoxysulfonylacetate has a molecular weight of 236.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methoxysulfonylacetate is sourced from PubChem (CID 90222359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).