methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate

C13H24O4S — CID 66114691

IUPACmethyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate
SMILESCCC1CCCCC1S(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C13H24O4S/c1-4-11-7-5-6-8-12(11)18(15,16)9-10(2)13(14)17-3/h10-12H,4-9H2,1-3H3
InChIKeyWRXWIIOKIJZLFW-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate

methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate (PubChem CID 66114691) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate
PubChem CID66114691
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate
SMILESCCC1CCCCC1S(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C13H24O4S/c1-4-11-7-5-6-8-12(11)18(15,16)9-10(2)13(14)17-3/h10-12H,4-9H2,1-3H3
InChIKeyWRXWIIOKIJZLFW-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
CID 66116046
2-ethylcyclohexane-1-sulfonyl chloride
CID 63863375
methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate
CID 66114250
[2-(2-methylbutylsulfonyl)cyclopentyl]methanamine
CID 107767198
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate
CID 63118857
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
methyl 3-(2-ethylbutylsulfonyl)-2-methylpropanoate
CID 82927472
ethyl 2-[2-(aminomethyl)cyclohexyl]sulfonylacetate
CID 64696599
methyl 3-[2-(diethylamino)ethylsulfonyl]-2-methylpropanoate
CID 66115148
2-(2-methylbutylsulfonyl)cyclooctan-1-amine
CID 107759605

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate (CID 66114691) is methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate is CCC1CCCCC1S(=O)(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate?
The InChIKey is WRXWIIOKIJZLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-4-11-7-5-6-8-12(11)18(15,16)9-10(2)13(14)17-3/h10-12H,4-9H2,1-3H3.
What are the key properties of methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate?
methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate has a molecular weight of 276.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 66114691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).