ethyl 2-[(E)-but-2-enyl]sulfonylacetate

C8H14O4S — CID 12007544

IUPACethyl 2-[(E)-but-2-enyl]sulfonylacetate
SMILESC/C=C/CS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C8H14O4S/c1-3-5-6-13(10,11)7-8(9)12-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyFZALCKVWPHAGFT-HWKANZROSA-N
MW206.26 g/mol
LogP0.54
Rot. Bonds5

About ethyl 2-[(E)-but-2-enyl]sulfonylacetate

ethyl 2-[(E)-but-2-enyl]sulfonylacetate (PubChem CID 12007544) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is ethyl 2-[(E)-but-2-enyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-but-2-enyl]sulfonylacetate
PubChem CID12007544
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Nameethyl 2-[(E)-but-2-enyl]sulfonylacetate
SMILESC/C=C/CS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C8H14O4S/c1-3-5-6-13(10,11)7-8(9)12-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyFZALCKVWPHAGFT-HWKANZROSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.54
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

(1,1-Dioxo-2,5-dihydrothiophen-2-yl) acetate
CID 5249297
Ethyl 2-(2-methylprop-2-enylsulfonyl)acetate
CID 12007542
ethyl [(E)-but-2-enyl]sulfonylformate
CID 134993028
ethyl 2-[(E)-hex-3-en-3-yl]sulfonylacetate
CID 11770394
ethyl 2-[(E)-but-2-en-2-yl]sulfonylacetate
CID 21604324
Ethyl 2-prop-2-enylsulfonylacetate
CID 14648347
1-Methylsulfonylbut-3-enyl acetate
CID 22082498
Butyl 2-[2-(1,3-dithiol-2-ylidene)ethylsulfonyl]acetate
CID 54298839
Prop-2-enyl 2-pentylsulfonylacetate
CID 87866069
1-Prop-2-enylsulfonylprop-2-enyl prop-2-enoate
CID 88369325
Propan-2-yl 2-prop-2-enoxysulfonylacetate
CID 90222401
Ethyl 2-prop-2-enoxysulfonylacetate
CID 90310135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-but-2-enyl]sulfonylacetate?
The IUPAC name of ethyl 2-[(E)-but-2-enyl]sulfonylacetate (CID 12007544) is ethyl 2-[(E)-but-2-enyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[(E)-but-2-enyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[(E)-but-2-enyl]sulfonylacetate is C/C=C/CS(=O)(=O)CC(=O)OCC.
What is the InChIKey of ethyl 2-[(E)-but-2-enyl]sulfonylacetate?
The InChIKey is FZALCKVWPHAGFT-HWKANZROSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-5-6-13(10,11)7-8(9)12-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of ethyl 2-[(E)-but-2-enyl]sulfonylacetate?
ethyl 2-[(E)-but-2-enyl]sulfonylacetate has a molecular weight of 206.26 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-but-2-enyl]sulfonylacetate is sourced from PubChem (CID 12007544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).