1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one

C18H18O3S — CID 13200845

IUPAC1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one
SMILESCC(C)=CC(=O)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O3S/c1-14(2)13-17(19)18(15-9-5-3-6-10-15)22(20,21)16-11-7-4-8-12-16/h3-13,18H,1-2H3
InChIKeyNVZVLSRUQNBWQZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.74
Rot. Bonds5

About 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one

1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one (PubChem CID 13200845) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one
PubChem CID13200845
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one
SMILESCC(C)=CC(=O)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O3S/c1-14(2)13-17(19)18(15-9-5-3-6-10-15)22(20,21)16-11-7-4-8-12-16/h3-13,18H,1-2H3
InChIKeyNVZVLSRUQNBWQZ-UHFFFAOYSA-N
XLogP3.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.74
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

1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
CID 71320977
benzenesulfonyl(phenyl)methanol
CID 174895803
1-(benzenesulfonyl)-3-phenoxy-1-phenylpropan-2-one
CID 166437676
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
2-oxo-1-phenylpropane-1-sulfonamide
CID 70874810
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol
CID 13130131
[1-(benzenesulfonyl)-4-chloropent-3-enyl]benzene
CID 71383771
(2R)-2-phenyl-2-sulfamoylacetamide
CID 124507731
1-[4-(1-phenylethylsulfonyl)phenyl]ethanone
CID 82165495
2-[[benzenesulfonyl(phenyl)methyl]amino]acetic acid
CID 69392310
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one (CID 13200845) is 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one is CC(C)=CC(=O)C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one?
The InChIKey is NVZVLSRUQNBWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-14(2)13-17(19)18(15-9-5-3-6-10-15)22(20,21)16-11-7-4-8-12-16/h3-13,18H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one?
1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one has a molecular weight of 314.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-methyl-1-phenylpent-3-en-2-one is sourced from PubChem (CID 13200845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).