ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate

C11H20O5S — CID 118102433

IUPACethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C11H20O5S/c1-4-15-10(12)11(2)7-5-6-9(8-11)16-17(3,13)14/h9H,4-8H2,1-3H3
InChIKeyUZOFJHUFXKOBFB-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.47
Rot. Bonds4

About ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate

ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate (PubChem CID 118102433) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate
PubChem CID118102433
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Nameethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C11H20O5S/c1-4-15-10(12)11(2)7-5-6-9(8-11)16-17(3,13)14/h9H,4-8H2,1-3H3
InChIKeyUZOFJHUFXKOBFB-UHFFFAOYSA-N
XLogP1.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate (CID 118102433) is ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate is CCOC(=O)C1(C)CCCC(OS(C)(=O)=O)C1.
What is the InChIKey of ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate?
The InChIKey is UZOFJHUFXKOBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-4-15-10(12)11(2)7-5-6-9(8-11)16-17(3,13)14/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate?
ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate has a molecular weight of 264.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 118102433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).