2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate

C8H12O6S — CID 58429045

IUPAC2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC1C(=O)OS(C)(=O)=O
InChIInChI=1S/C8H12O6S/c1-3-13-7(9)5-4-6(5)8(10)14-15(2,11)12/h5-6H,3-4H2,1-2H3
InChIKeySZHLIGSTJIRDTH-UHFFFAOYSA-N
MW236.24 g/mol
LogP-0.31
Rot. Bonds4

About 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate

2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate (PubChem CID 58429045) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate
PubChem CID58429045
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC1C(=O)OS(C)(=O)=O
InChIInChI=1S/C8H12O6S/c1-3-13-7(9)5-4-6(5)8(10)14-15(2,11)12/h5-6H,3-4H2,1-2H3
InChIKeySZHLIGSTJIRDTH-UHFFFAOYSA-N
XLogP-0.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
ethyl 2-aminocyclopropane-1-carboxylate
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[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium
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cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate
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trans-ethyl (1R,2R)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylate
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CID 45090224

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate (CID 58429045) is 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate is CCOC(=O)C1CC1C(=O)OS(C)(=O)=O.
What is the InChIKey of 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate?
The InChIKey is SZHLIGSTJIRDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6S/c1-3-13-7(9)5-4-6(5)8(10)14-15(2,11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate?
2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate has a molecular weight of 236.24 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 58429045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).