3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one

C12H14O4S — CID 54103507

IUPAC3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one
SMILESCCOC=C(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O4S/c1-3-16-9-12(10(2)13)17(14,15)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyNCDQEMDKQFHETH-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.93
Rot. Bonds5

About 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one

3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one (PubChem CID 54103507) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one
PubChem CID54103507
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one
SMILESCCOC=C(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O4S/c1-3-16-9-12(10(2)13)17(14,15)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyNCDQEMDKQFHETH-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one (CID 54103507) is 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one is CCOC=C(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one?
The InChIKey is NCDQEMDKQFHETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-16-9-12(10(2)13)17(14,15)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one?
3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one has a molecular weight of 254.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-ethoxybut-3-en-2-one is sourced from PubChem (CID 54103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).