ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate

C15H20O4S — CID 57392235

IUPACethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C=C/S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O4S/c1-5-19-14(16)10-11-20(17,18)13-8-6-12(7-9-13)15(2,3)4/h6-11H,5H2,1-4H3/b11-10+
InChIKeyYSIMOGIBSYXFIO-ZHACJKMWSA-N
MW296.39 g/mol
LogP2.83
Rot. Bonds4

About ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate

ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate (PubChem CID 57392235) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
PubChem CID57392235
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C=C/S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O4S/c1-5-19-14(16)10-11-20(17,18)13-8-6-12(7-9-13)15(2,3)4/h6-11H,5H2,1-4H3/b11-10+
InChIKeyYSIMOGIBSYXFIO-ZHACJKMWSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.83
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-(4-tert-butylphenyl)sulfonylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate (CID 57392235) is ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate is CCOC(=O)/C=C/S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate?
The InChIKey is YSIMOGIBSYXFIO-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H20O4S/c1-5-19-14(16)10-11-20(17,18)13-8-6-12(7-9-13)15(2,3)4/h6-11H,5H2,1-4H3/b11-10+.
What are the key properties of ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate?
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate has a molecular weight of 296.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 57392235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).