1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one

C19H20O3S — CID 141101641

IUPAC1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one
SMILESCC(C)c1ccc(C=CC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O3S/c1-15(2)17-11-8-16(9-12-17)10-13-18(20)14-23(21,22)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3
InChIKeyKAENRWRVOFKFGD-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.87
Rot. Bonds6

About 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one

1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one (PubChem CID 141101641) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one
PubChem CID141101641
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one
SMILESCC(C)c1ccc(C=CC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O3S/c1-15(2)17-11-8-16(9-12-17)10-13-18(20)14-23(21,22)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3
InChIKeyKAENRWRVOFKFGD-UHFFFAOYSA-N
XLogP3.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.87
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-tert-butylphenyl)but-3-en-2-one
CID 141101643
2-(benzenesulfonyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 112795627
(E)-1-(benzenesulfonyl)hept-3-en-2-one
CID 13413825
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine
CID 70475958
(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one
CID 102044266
ethane;(E)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 142207666
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873640

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one (CID 141101641) is 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one is CC(C)c1ccc(C=CC(=O)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one?
The InChIKey is KAENRWRVOFKFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-15(2)17-11-8-16(9-12-17)10-13-18(20)14-23(21,22)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one?
1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one has a molecular weight of 328.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one is sourced from PubChem (CID 141101641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).