ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate

C9H11NO5S — CID 89441085

IUPACethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate
SMILESC=C(/C=C(\C#N)C(=O)OCC)S(=O)(=O)OC
InChIInChI=1S/C9H11NO5S/c1-4-15-9(11)8(6-10)5-7(2)16(12,13)14-3/h5H,2,4H2,1,3H3/b8-5+
InChIKeyBUHDJEUNXLMEOI-VMPITWQZSA-N
MW245.26 g/mol
LogP0.49
Rot. Bonds5

About ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate

ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate (PubChem CID 89441085) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate
PubChem CID89441085
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Nameethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate
SMILESC=C(/C=C(\C#N)C(=O)OCC)S(=O)(=O)OC
InChIInChI=1S/C9H11NO5S/c1-4-15-9(11)8(6-10)5-7(2)16(12,13)14-3/h5H,2,4H2,1,3H3/b8-5+
InChIKeyBUHDJEUNXLMEOI-VMPITWQZSA-N
XLogP0.49
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
sodium;ethyl 2-methoxysulfonylprop-2-enoate;hydride
CID 174763999
ethyl (2E,4Z)-2-cyano-4-methyl-5-thiocyanatohepta-2,4-dienoate
CID 5373948
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
ethyl (E)-2-cyano-3-nitroprop-2-enoate
CID 21234990
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid
CID 7832433
diethyl (E,4E)-4-[amino(pyrrolidin-1-yl)methylidene]-2-cyanopent-2-enedioate
CID 14687156
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate (CID 89441085) is ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate is C=C(/C=C(\C#N)C(=O)OCC)S(=O)(=O)OC.
What is the InChIKey of ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate?
The InChIKey is BUHDJEUNXLMEOI-VMPITWQZSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-4-15-9(11)8(6-10)5-7(2)16(12,13)14-3/h5H,2,4H2,1,3H3/b8-5+.
What are the key properties of ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate?
ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate has a molecular weight of 245.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate is sourced from PubChem (CID 89441085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).