1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one

C19H20O3S — CID 71320977

IUPAC1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
SMILESCC(C)=CC(=O)C(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-14(2)13-18(20)19(16-11-9-15(3)10-12-16)23(21,22)17-7-5-4-6-8-17/h4-13,19H,1-3H3
InChIKeyUKSNHKQAMCUQQJ-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.05
Rot. Bonds5

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

1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one (PubChem CID 71320977) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
PubChem CID71320977
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
SMILESCC(C)=CC(=O)C(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-14(2)13-18(20)19(16-11-9-15(3)10-12-16)23(21,22)17-7-5-4-6-8-17/h4-13,19H,1-3H3
InChIKeyUKSNHKQAMCUQQJ-UHFFFAOYSA-N
XLogP4.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.05
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-phenylpent-3-en-2-one
CID 13200845
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
CID 67722902
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
3-methyl-N-(4-methylphenyl)sulfonyl-N-phenylbut-2-enamide
CID 19210572
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
CID 174514296
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzamide
CID 9184686
1-methyl-4-(1,3,3-triphenylprop-2-enylsulfonyl)benzene
CID 19869938

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one (CID 71320977) is 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one is CC(C)=CC(=O)C(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one?
The InChIKey is UKSNHKQAMCUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-14(2)13-18(20)19(16-11-9-15(3)10-12-16)23(21,22)17-7-5-4-6-8-17/h4-13,19H,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one?
1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one has a molecular weight of 328.43 g/mol, XLogP of 4.05, 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-(4-methylphenyl)pent-3-en-2-one is sourced from PubChem (CID 71320977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).