ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate

C12H22O4S — CID 99991155

IUPACethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate
SMILESCCOC(=O)[C@@H](C1CCCCC1)S(=O)(=O)CC
InChIInChI=1S/C12H22O4S/c1-3-16-12(13)11(17(14,15)4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyYYPOTLVZEWZQRA-LLVKDONJSA-N
MW262.37 g/mol
LogP1.93
Rot. Bonds5

About ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate

ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate (PubChem CID 99991155) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate
PubChem CID99991155
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate
SMILESCCOC(=O)[C@@H](C1CCCCC1)S(=O)(=O)CC
InChIInChI=1S/C12H22O4S/c1-3-16-12(13)11(17(14,15)4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyYYPOTLVZEWZQRA-LLVKDONJSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (2R)-3-amino-2-cyclohexylpropanoate
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ethyl 2-cyclohexyl-3-ethoxypropanoate
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ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
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ethyl 2-cyclohexylsulfonylbutanoate
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CID 10466333

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate?
The IUPAC name of ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate (CID 99991155) is ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate.
What is the SMILES notation for ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate?
The canonical SMILES for ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate is CCOC(=O)[C@@H](C1CCCCC1)S(=O)(=O)CC.
What is the InChIKey of ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate?
The InChIKey is YYPOTLVZEWZQRA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-16-12(13)11(17(14,15)4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate?
ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate has a molecular weight of 262.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate is sourced from PubChem (CID 99991155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).