cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate

C20H34O10S2 — CID 122599957

IUPACcyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate
SMILESO=C(COS(=O)(=O)CCCCS(=O)(=O)OCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C20H34O10S2/c21-19(29-17-9-3-1-4-10-17)15-27-31(23,24)13-7-8-14-32(25,26)28-16-20(22)30-18-11-5-2-6-12-18/h17-18H,1-16H2
InChIKeyHUYJUKBSSQEYBO-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.21
Rot. Bonds13

About cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate

cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate (PubChem CID 122599957) has the molecular formula C20H34O10S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate
PubChem CID122599957
Molecular FormulaC20H34O10S2
Molecular Weight498.62 g/mol
Exact Mass498.16
IUPAC Namecyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate
SMILESO=C(COS(=O)(=O)CCCCS(=O)(=O)OCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C20H34O10S2/c21-19(29-17-9-3-1-4-10-17)15-27-31(23,24)13-7-8-14-32(25,26)28-16-20(22)30-18-11-5-2-6-12-18/h17-18H,1-16H2
InChIKeyHUYJUKBSSQEYBO-UHFFFAOYSA-N
XLogP2.21
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-methoxysulfonylacetate
CID 90222359
bis(cyclohexyloxysulfonylmethyl) pentane-1,5-disulfonate
CID 122600071
dicyclohexyl pentanedioate
CID 15593941
cyclopentyl 2-cyclopentyloxyacetate
CID 118599673
cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate
CID 140745409
cycloheptyl 2-(2-aminoethoxy)acetate
CID 79464005
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
CID 154117356
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
cyclopentadecyl 8-bromooctanoate
CID 171623648
cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate?
The IUPAC name of cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate (CID 122599957) is cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate.
What is the SMILES notation for cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate?
The canonical SMILES for cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate is O=C(COS(=O)(=O)CCCCS(=O)(=O)OCC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate?
The InChIKey is HUYJUKBSSQEYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O10S2/c21-19(29-17-9-3-1-4-10-17)15-27-31(23,24)13-7-8-14-32(25,26)28-16-20(22)30-18-11-5-2-6-12-18/h17-18H,1-16H2.
What are the key properties of cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate?
cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate has a molecular weight of 498.62 g/mol, XLogP of 2.21, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[4-(2-cyclohexyloxy-2-oxoethoxy)sulfonylbutylsulfonyloxy]acetate is sourced from PubChem (CID 122599957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).