1-(4-methylphenyl)sulfonylhex-5-en-2-one

C13H16O3S — CID 71446085

IUPAC1-(4-methylphenyl)sulfonylhex-5-en-2-one
SMILESC=CCCC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O3S/c1-3-4-5-12(14)10-17(15,16)13-8-6-11(2)7-9-13/h3,6-9H,1,4-5,10H2,2H3
InChIKeyDXCFRFIZLCPHDZ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.30
Rot. Bonds6

About 1-(4-methylphenyl)sulfonylhex-5-en-2-one

1-(4-methylphenyl)sulfonylhex-5-en-2-one (PubChem CID 71446085) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylhex-5-en-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylhex-5-en-2-one
PubChem CID71446085
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(4-methylphenyl)sulfonylhex-5-en-2-one
SMILESC=CCCC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O3S/c1-3-4-5-12(14)10-17(15,16)13-8-6-11(2)7-9-13/h3,6-9H,1,4-5,10H2,2H3
InChIKeyDXCFRFIZLCPHDZ-UHFFFAOYSA-N
XLogP2.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
CID 167548064
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
Te-(4-methylphenyl) pent-4-enetelluroate
CID 15890803
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974035
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
CID 159982191

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylhex-5-en-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfonylhex-5-en-2-one (CID 71446085) is 1-(4-methylphenyl)sulfonylhex-5-en-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylhex-5-en-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonylhex-5-en-2-one is C=CCCC(=O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylhex-5-en-2-one?
The InChIKey is DXCFRFIZLCPHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-4-5-12(14)10-17(15,16)13-8-6-11(2)7-9-13/h3,6-9H,1,4-5,10H2,2H3.
What are the key properties of 1-(4-methylphenyl)sulfonylhex-5-en-2-one?
1-(4-methylphenyl)sulfonylhex-5-en-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylhex-5-en-2-one is sourced from PubChem (CID 71446085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).