ethyl 2-cyclohexylsulfonyl-2-methylpropanoate

C12H22O4S — CID 59704012

IUPACethyl 2-cyclohexylsulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H22O4S/c1-4-16-11(13)12(2,3)17(14,15)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3
InChIKeyAEWOHNVPSAKCEA-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-cyclohexylsulfonyl-2-methylpropanoate

ethyl 2-cyclohexylsulfonyl-2-methylpropanoate (PubChem CID 59704012) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 2-cyclohexylsulfonyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexylsulfonyl-2-methylpropanoate
PubChem CID59704012
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-cyclohexylsulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H22O4S/c1-4-16-11(13)12(2,3)17(14,15)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3
InChIKeyAEWOHNVPSAKCEA-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexylsulfonyl-2-methylpropanoate?
The IUPAC name of ethyl 2-cyclohexylsulfonyl-2-methylpropanoate (CID 59704012) is ethyl 2-cyclohexylsulfonyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-cyclohexylsulfonyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-cyclohexylsulfonyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexylsulfonyl-2-methylpropanoate?
The InChIKey is AEWOHNVPSAKCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-4-16-11(13)12(2,3)17(14,15)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-cyclohexylsulfonyl-2-methylpropanoate?
ethyl 2-cyclohexylsulfonyl-2-methylpropanoate has a molecular weight of 262.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexylsulfonyl-2-methylpropanoate is sourced from PubChem (CID 59704012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).