ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate

C17H24O4S — CID 121319855

IUPACethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCCC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H24O4S/c1-3-21-17(18)12-14-6-4-5-7-16(14)13-8-10-15(11-9-13)22(2,19)20/h8-11,14,16H,3-7,12H2,1-2H3
InChIKeyDMVMYVPDTWKPKD-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.32
Rot. Bonds5

About ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate

ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate (PubChem CID 121319855) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate
PubChem CID121319855
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Nameethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCCC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H24O4S/c1-3-21-17(18)12-14-6-4-5-7-16(14)13-8-10-15(11-9-13)22(2,19)20/h8-11,14,16H,3-7,12H2,1-2H3
InChIKeyDMVMYVPDTWKPKD-UHFFFAOYSA-N
XLogP3.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate (CID 121319855) is ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate is CCOC(=O)CC1CCCCC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate?
The InChIKey is DMVMYVPDTWKPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-3-21-17(18)12-14-6-4-5-7-16(14)13-8-10-15(11-9-13)22(2,19)20/h8-11,14,16H,3-7,12H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate?
ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate has a molecular weight of 324.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylsulfonylphenyl)cyclohexyl]acetate is sourced from PubChem (CID 121319855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).