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

C11H12O4S — CID 2257821

IUPACethyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESCCOC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-2-15-11(12)8-9-16(13,14)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyRHDRJDLPBOHOAN-CMDGGOBGSA-N
MW240.28 g/mol
LogP1.54
Rot. Bonds4

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

ethyl (E)-3-(benzenesulfonyl)prop-2-enoate (PubChem CID 2257821) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is ethyl (E)-3-(benzenesulfonyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(benzenesulfonyl)prop-2-enoate
PubChem CID2257821
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Nameethyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESCCOC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-2-15-11(12)8-9-16(13,14)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyRHDRJDLPBOHOAN-CMDGGOBGSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.54
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-(benzenesulfonyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(benzenesulfonyl)prop-2-enoate (CID 2257821) is ethyl (E)-3-(benzenesulfonyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(benzenesulfonyl)prop-2-enoate is CCOC(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The InChIKey is RHDRJDLPBOHOAN-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H12O4S/c1-2-15-11(12)8-9-16(13,14)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(benzenesulfonyl)prop-2-enoate?
ethyl (E)-3-(benzenesulfonyl)prop-2-enoate has a molecular weight of 240.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(benzenesulfonyl)prop-2-enoate is sourced from PubChem (CID 2257821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).