methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate

C8H12O4S — CID 118199297

IUPACmethyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate
SMILESC=CC1CC1(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C8H12O4S/c1-4-6-5-8(6,7(9)12-2)13(3,10)11/h4,6H,1,5H2,2-3H3
InChIKeyUIDMCJNCUTXYIY-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.15
Rot. Bonds3

About methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate

methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate (PubChem CID 118199297) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate
PubChem CID118199297
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate
SMILESC=CC1CC1(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C8H12O4S/c1-4-6-5-8(6,7(9)12-2)13(3,10)11/h4,6H,1,5H2,2-3H3
InChIKeyUIDMCJNCUTXYIY-UHFFFAOYSA-N
XLogP0.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (1,1-dioxido-2,3-dihydro-3-thienyl)acetate
CID 2818405
methyl (2S,3R)-3-ethenyl-1,1-dioxothiolane-2-carboxylate
CID 135064367
Ethyl 2-methyl-2-(methylsulfonyl)hex-5-enoate
CID 86709147
ethyl (2R)-2-methyl-2-methylsulfonylhex-5-enoate
CID 90195637
ethyl (E)-4-methyl-6-propan-2-ylsulfonylhex-5-enoate
CID 91491092
methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
CID 7116289
methyl 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
CID 7116290
Methyl 2-methylsulfonyl-2-prop-2-enylpent-4-enoate
CID 10775940
ethyl (2S)-2-methyl-2-methylsulfonylhex-5-enoate
CID 129409009

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate (CID 118199297) is methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate is C=CC1CC1(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate?
The InChIKey is UIDMCJNCUTXYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-4-6-5-8(6,7(9)12-2)13(3,10)11/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate?
methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate has a molecular weight of 204.25 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-1-methylsulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 118199297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).