ethyl 1-methylsulfonylcyclopropane-1-carboxylate

C7H12O4S — CID 66545176

IUPACethyl 1-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CC1
InChIInChI=1S/C7H12O4S/c1-3-11-6(8)7(4-5-7)12(2,9)10/h3-5H2,1-2H3
InChIKeyNRIOFWFQSUUNDR-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.13
Rot. Bonds3

About ethyl 1-methylsulfonylcyclopropane-1-carboxylate

ethyl 1-methylsulfonylcyclopropane-1-carboxylate (PubChem CID 66545176) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethyl 1-methylsulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methylsulfonylcyclopropane-1-carboxylate
PubChem CID66545176
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameethyl 1-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CC1
InChIInChI=1S/C7H12O4S/c1-3-11-6(8)7(4-5-7)12(2,9)10/h3-5H2,1-2H3
InChIKeyNRIOFWFQSUUNDR-UHFFFAOYSA-N
XLogP0.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylsulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-methylsulfonylcyclopropane-1-carboxylate (CID 66545176) is ethyl 1-methylsulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-methylsulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-methylsulfonylcyclopropane-1-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 1-methylsulfonylcyclopropane-1-carboxylate?
The InChIKey is NRIOFWFQSUUNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-3-11-6(8)7(4-5-7)12(2,9)10/h3-5H2,1-2H3.
What are the key properties of ethyl 1-methylsulfonylcyclopropane-1-carboxylate?
ethyl 1-methylsulfonylcyclopropane-1-carboxylate has a molecular weight of 192.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylsulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 66545176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).