methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate

C13H24O4S — CID 143105923

IUPACmethyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate
SMILESCCC(C1(CC(=O)OC)CCCCC1)S(C)(=O)=O
InChIInChI=1S/C13H24O4S/c1-4-11(18(3,15)16)13(10-12(14)17-2)8-6-5-7-9-13/h11H,4-10H2,1-3H3
InChIKeyAIMSYOLGYKMUPJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.32
Rot. Bonds5

About methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate

methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate (PubChem CID 143105923) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate
PubChem CID143105923
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate
SMILESCCC(C1(CC(=O)OC)CCCCC1)S(C)(=O)=O
InChIInChI=1S/C13H24O4S/c1-4-11(18(3,15)16)13(10-12(14)17-2)8-6-5-7-9-13/h11H,4-10H2,1-3H3
InChIKeyAIMSYOLGYKMUPJ-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate (CID 143105923) is methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate is CCC(C1(CC(=O)OC)CCCCC1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate?
The InChIKey is AIMSYOLGYKMUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-4-11(18(3,15)16)13(10-12(14)17-2)8-6-5-7-9-13/h11H,4-10H2,1-3H3.
What are the key properties of methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate?
methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate has a molecular weight of 276.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate is sourced from PubChem (CID 143105923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).