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

C17H16O4S — CID 11130893

IUPACethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-2-21-17(18)16(13-14-9-5-3-6-10-14)22(19,20)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13+
InChIKeyAFQOEVXAKNWWTC-DTQAZKPQSA-N
MW316.38 g/mol
LogP3.06
Rot. Bonds5

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

ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (PubChem CID 11130893) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
PubChem CID11130893
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Nameethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-2-21-17(18)16(13-14-9-5-3-6-10-14)22(19,20)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13+
InChIKeyAFQOEVXAKNWWTC-DTQAZKPQSA-N
XLogP3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.06
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)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (CID 11130893) is ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The InChIKey is AFQOEVXAKNWWTC-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-21-17(18)16(13-14-9-5-3-6-10-14)22(19,20)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13+.
What are the key properties of ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate has a molecular weight of 316.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 11130893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).