ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate

C17H16O3S — CID 58159223

IUPACethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-2-20-17(18)16(13-14-9-5-3-6-10-14)21(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13+
InChIKeyMVBXUSXJBLFOSO-DTQAZKPQSA-N
MW300.38 g/mol
LogP3.40
Rot. Bonds5

About ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate

ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate (PubChem CID 58159223) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
PubChem CID58159223
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Nameethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-2-20-17(18)16(13-14-9-5-3-6-10-14)21(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13+
InChIKeyMVBXUSXJBLFOSO-DTQAZKPQSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(benzenesulfinyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate (CID 58159223) is ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate?
The InChIKey is MVBXUSXJBLFOSO-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-20-17(18)16(13-14-9-5-3-6-10-14)21(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13+.
What are the key properties of ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate?
ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate has a molecular weight of 300.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 58159223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).