1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one

C20H22O3S — CID 141101643

IUPAC1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one
SMILESCC(C)(C)c1ccc(C=CC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O3S/c1-20(2,3)17-12-9-16(10-13-17)11-14-18(21)15-24(22,23)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
InChIKeyHOAUOPQZVDNLHM-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.04
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one

1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one (PubChem CID 141101643) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one
PubChem CID141101643
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one
SMILESCC(C)(C)c1ccc(C=CC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O3S/c1-20(2,3)17-12-9-16(10-13-17)11-14-18(21)15-24(22,23)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
InChIKeyHOAUOPQZVDNLHM-UHFFFAOYSA-N
XLogP4.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.04
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-(4-propan-2-ylphenyl)but-3-en-2-one
CID 141101641
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
(E)-1-(benzenesulfonyl)hept-3-en-2-one
CID 13413825
(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one
CID 102044266
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
(E)-2-oxo-4-phenyl-N-[(E)-2-phenylethenyl]but-3-ene-1-sulfonamide
CID 69484131
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one (CID 141101643) is 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one is CC(C)(C)c1ccc(C=CC(=O)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one?
The InChIKey is HOAUOPQZVDNLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-20(2,3)17-12-9-16(10-13-17)11-14-18(21)15-24(22,23)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one?
1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one has a molecular weight of 342.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one is sourced from PubChem (CID 141101643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).