methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate

C8H14O5S — CID 87567850

IUPACmethyl 2-cyclopropyl-2-methylsulfonyloxypropanoate
SMILESCOC(=O)C(C)(OS(C)(=O)=O)C1CC1
InChIInChI=1S/C8H14O5S/c1-8(6-4-5-6,7(9)12-2)13-14(3,10)11/h6H,4-5H2,1-3H3
InChIKeyFWRHQMYCFZLHJV-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.30
Rot. Bonds4

About methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate

methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate (PubChem CID 87567850) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-methylsulfonyloxypropanoate
PubChem CID87567850
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namemethyl 2-cyclopropyl-2-methylsulfonyloxypropanoate
SMILESCOC(=O)C(C)(OS(C)(=O)=O)C1CC1
InChIInChI=1S/C8H14O5S/c1-8(6-4-5-6,7(9)12-2)13-14(3,10)11/h6H,4-5H2,1-3H3
InChIKeyFWRHQMYCFZLHJV-UHFFFAOYSA-N
XLogP0.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.30
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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Related Compounds

methyl 2-cyclopropyl-2-hydroxypropanoate
CID 62212878
methyl 2-cyclopropyl-2-(propan-2-ylamino)propanoate
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methyl 2-cyclopropyl-2-(cyclopropylmethylamino)propanoate
CID 61001123
2-cyclopentyl-2-methoxypropanoic acid
CID 83827283
methyl 2-amino-2-cyclopropyl-3,3-difluoropropanoate
CID 105437831
methyl (2S)-2-amino-2-cyclohexylpropanoate;hydrochloride
CID 69435032
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CID 131845988
methyl 2-(4-methoxycyclohexyl)sulfonyl-2-methylpropanoate
CID 163843721
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CID 103697727
methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 63927438
methyl 2-(1-cyclopropylethylamino)-2-methylpropanoate
CID 43726079
methyl 2-methyl-2-(1-methylpiperidin-4-yl)propanoate
CID 116963121

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate?
The IUPAC name of methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate (CID 87567850) is methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate is COC(=O)C(C)(OS(C)(=O)=O)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate?
The InChIKey is FWRHQMYCFZLHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-8(6-4-5-6,7(9)12-2)13-14(3,10)11/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate?
methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate has a molecular weight of 222.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate is sourced from PubChem (CID 87567850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).