ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate

C10H16O6S — CID 12007543

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(CS(=O)(=O)CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O6S/c1-4-15-9(11)7-17(13,14)6-8(3)10(12)16-5-2/h3-7H2,1-2H3
InChIKeyDQWYOEWXTUVSRD-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.08
Rot. Bonds7

About ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate

ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate (PubChem CID 12007543) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate
PubChem CID12007543
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(CS(=O)(=O)CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O6S/c1-4-15-9(11)7-17(13,14)6-8(3)10(12)16-5-2/h3-7H2,1-2H3
InChIKeyDQWYOEWXTUVSRD-UHFFFAOYSA-N
XLogP0.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate (CID 12007543) is ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate is C=C(CS(=O)(=O)CC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate?
The InChIKey is DQWYOEWXTUVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c1-4-15-9(11)7-17(13,14)6-8(3)10(12)16-5-2/h3-7H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate?
ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate has a molecular weight of 264.30 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfonylmethyl]prop-2-enoate is sourced from PubChem (CID 12007543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).