methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate

C12H22O4S — CID 79629680

IUPACmethyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H22O4S/c1-12(2,11(13)16-3)9-17(14,15)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyWJNHJSVUMKMGNZ-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.93
Rot. Bonds4

About methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate

methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate (PubChem CID 79629680) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
PubChem CID79629680
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namemethyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H22O4S/c1-12(2,11(13)16-3)9-17(14,15)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyWJNHJSVUMKMGNZ-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

1-cyclopentylsulfonyl-2-methylpropan-2-ol
CID 111435418
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
2,2-dimethylpropylsulfonylcyclobutane
CID 167544021
methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
CID 79629782
(cyclohexylsulfonylamino) 2,2-dimethylbutanoate
CID 59502986
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
tert-butyl 3-cyclohexylsulfonylpropanoate
CID 116662463
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
methyl 2,2-dimethyl-3-propylsulfonylpropanoate
CID 79629974
methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate
CID 114235838
3-(cyclohexylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427537
(2S)-N-(4-chlorophenyl)-3-cyclohexylsulfonyl-2-hydroxy-2-methylpropanamide
CID 1476391

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate (CID 79629680) is methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CS(=O)(=O)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate?
The InChIKey is WJNHJSVUMKMGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-12(2,11(13)16-3)9-17(14,15)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate?
methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate has a molecular weight of 262.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79629680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).