ethyl (E)-3-butylsulfonylprop-2-enoate

C9H16O4S — CID 6435229

IUPACethyl (E)-3-butylsulfonylprop-2-enoate
SMILESCCCCS(=O)(=O)/C=C/C(=O)OCC
InChIInChI=1S/C9H16O4S/c1-3-5-7-14(11,12)8-6-9(10)13-4-2/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyWYGZZQZWWYNXFY-SOFGYWHQSA-N
MW220.29 g/mol
LogP1.28
Rot. Bonds6

About ethyl (E)-3-butylsulfonylprop-2-enoate

ethyl (E)-3-butylsulfonylprop-2-enoate (PubChem CID 6435229) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is ethyl (E)-3-butylsulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-butylsulfonylprop-2-enoate
PubChem CID6435229
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Nameethyl (E)-3-butylsulfonylprop-2-enoate
SMILESCCCCS(=O)(=O)/C=C/C(=O)OCC
InChIInChI=1S/C9H16O4S/c1-3-5-7-14(11,12)8-6-9(10)13-4-2/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyWYGZZQZWWYNXFY-SOFGYWHQSA-N
XLogP1.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-butylsulfonylprop-2-enoate?
The IUPAC name of ethyl (E)-3-butylsulfonylprop-2-enoate (CID 6435229) is ethyl (E)-3-butylsulfonylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-butylsulfonylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-butylsulfonylprop-2-enoate is CCCCS(=O)(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-butylsulfonylprop-2-enoate?
The InChIKey is WYGZZQZWWYNXFY-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-5-7-14(11,12)8-6-9(10)13-4-2/h6,8H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-3-butylsulfonylprop-2-enoate?
ethyl (E)-3-butylsulfonylprop-2-enoate has a molecular weight of 220.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-butylsulfonylprop-2-enoate is sourced from PubChem (CID 6435229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).