[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate

C9H14O5S — CID 135080293

IUPAC[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate
SMILESC=C1CC1(COC(C)=O)COS(C)(=O)=O
InChIInChI=1S/C9H14O5S/c1-7-4-9(7,5-13-8(2)10)6-14-15(3,11)12/h1,4-6H2,2-3H3
InChIKeyHZSBAKRPIZXAKD-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.47
Rot. Bonds5

About [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate

[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate (PubChem CID 135080293) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate
PubChem CID135080293
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate
SMILESC=C1CC1(COC(C)=O)COS(C)(=O)=O
InChIInChI=1S/C9H14O5S/c1-7-4-9(7,5-13-8(2)10)6-14-15(3,11)12/h1,4-6H2,2-3H3
InChIKeyHZSBAKRPIZXAKD-UHFFFAOYSA-N
XLogP0.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,6S)-2-(acetyloxymethyl)-6-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 10830766
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
CID 155673445
[(4R)-2-acetyloxy-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89495456
(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate
CID 146441848
[(2R)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711067
[(2S)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711072
[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate
CID 10938037
(1-aminocyclopropyl)methyl acetate
CID 150213578
(1-hydroxycyclohexyl)methyl methanesulfonate
CID 90762555
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422

Frequently Asked Questions

What is the IUPAC name of [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate?
The IUPAC name of [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate (CID 135080293) is [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate.
What is the SMILES notation for [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate?
The canonical SMILES for [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate is C=C1CC1(COC(C)=O)COS(C)(=O)=O.
What is the InChIKey of [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate?
The InChIKey is HZSBAKRPIZXAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-7-4-9(7,5-13-8(2)10)6-14-15(3,11)12/h1,4-6H2,2-3H3.
What are the key properties of [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate?
[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate has a molecular weight of 234.27 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate is sourced from PubChem (CID 135080293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).