ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate

C14H24O5S — CID 103574751

IUPACethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCCS(=O)(=O)CC)CCCCC1=O
InChIInChI=1S/C14H24O5S/c1-3-19-13(16)14(9-6-5-8-12(14)15)10-7-11-20(17,18)4-2/h3-11H2,1-2H3
InChIKeyBJNVHVQNRXHGCL-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.89
Rot. Bonds7

About ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 103574751) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate
PubChem CID103574751
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Nameethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCCS(=O)(=O)CC)CCCCC1=O
InChIInChI=1S/C14H24O5S/c1-3-19-13(16)14(9-6-5-8-12(14)15)10-7-11-20(17,18)4-2/h3-11H2,1-2H3
InChIKeyBJNVHVQNRXHGCL-UHFFFAOYSA-N
XLogP1.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate (CID 103574751) is ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CCCS(=O)(=O)CC)CCCCC1=O.
What is the InChIKey of ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is BJNVHVQNRXHGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c1-3-19-13(16)14(9-6-5-8-12(14)15)10-7-11-20(17,18)4-2/h3-11H2,1-2H3.
What are the key properties of ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethylsulfonylpropyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).