(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one

C12H14O3S — CID 134857107

IUPAC(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
SMILESCC(=O)/C=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O3S/c1-10-5-7-12(8-6-10)16(14,15)9-3-4-11(2)13/h3-8H,9H2,1-2H3/b4-3+
InChIKeyVJHXRPIWLVFVMF-ONEGZZNKSA-N
MW238.31 g/mol
LogP1.91
Rot. Bonds4

About (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one

(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one (PubChem CID 134857107) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
PubChem CID134857107
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
SMILESCC(=O)/C=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O3S/c1-10-5-7-12(8-6-10)16(14,15)9-3-4-11(2)13/h3-8H,9H2,1-2H3/b4-3+
InChIKeyVJHXRPIWLVFVMF-ONEGZZNKSA-N
XLogP1.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.91
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

(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
CID 174329953
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
1-[(Z)-3-deuterio-3-methylsulfanylprop-2-enyl]sulfonyl-4-methylbenzene
CID 10105846
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid
CID 22629070
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one?
The IUPAC name of (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one (CID 134857107) is (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one.
What is the SMILES notation for (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one?
The canonical SMILES for (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one is CC(=O)/C=C/CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one?
The InChIKey is VJHXRPIWLVFVMF-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O3S/c1-10-5-7-12(8-6-10)16(14,15)9-3-4-11(2)13/h3-8H,9H2,1-2H3/b4-3+.
What are the key properties of (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one?
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one is sourced from PubChem (CID 134857107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).