(E)-1-(benzenesulfonyl)pent-3-en-2-one

C11H12O3S — CID 10977108

IUPAC(E)-1-(benzenesulfonyl)pent-3-en-2-one
SMILESC/C=C/C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-2-6-10(12)9-15(13,14)11-7-4-3-5-8-11/h2-8H,9H2,1H3/b6-2+
InChIKeyKUTITSHVYQYSQL-QHHAFSJGSA-N
MW224.28 g/mol
LogP1.61
Rot. Bonds4

About (E)-1-(benzenesulfonyl)pent-3-en-2-one

(E)-1-(benzenesulfonyl)pent-3-en-2-one (PubChem CID 10977108) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)pent-3-en-2-one
PubChem CID10977108
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(E)-1-(benzenesulfonyl)pent-3-en-2-one
SMILESC/C=C/C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-2-6-10(12)9-15(13,14)11-7-4-3-5-8-11/h2-8H,9H2,1H3/b6-2+
InChIKeyKUTITSHVYQYSQL-QHHAFSJGSA-N
XLogP1.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.61
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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Related Compounds

(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
Methyl 2-(phenylsulfinyl)acetate
CID 84191
(Ethylsulphonyl)benzene
CID 69032
(Phenylsulfonyl)acetic acid
CID 59543
Butyl phenyl sulfone
CID 238507
Methyl phenylsulfonyl acetate
CID 555619
((1-Methylethyl)sulfonyl)benzene
CID 199476
(p-Tolylsulphonyl)acetone
CID 79327
1-(Phenylsulfonyl)pinacolone
CID 4592745
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
3-Phenylthiopropan-2-one
CID 247129

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)pent-3-en-2-one?
The IUPAC name of (E)-1-(benzenesulfonyl)pent-3-en-2-one (CID 10977108) is (E)-1-(benzenesulfonyl)pent-3-en-2-one.
What is the SMILES notation for (E)-1-(benzenesulfonyl)pent-3-en-2-one?
The canonical SMILES for (E)-1-(benzenesulfonyl)pent-3-en-2-one is C/C=C/C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)pent-3-en-2-one?
The InChIKey is KUTITSHVYQYSQL-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H12O3S/c1-2-6-10(12)9-15(13,14)11-7-4-3-5-8-11/h2-8H,9H2,1H3/b6-2+.
What are the key properties of (E)-1-(benzenesulfonyl)pent-3-en-2-one?
(E)-1-(benzenesulfonyl)pent-3-en-2-one has a molecular weight of 224.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)pent-3-en-2-one is sourced from PubChem (CID 10977108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).