2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one

C19H28O3SSi — CID 74074484

IUPAC2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one
SMILESC[Si](C)(C)CC=CCC1(S(=O)(=O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C19H28O3SSi/c1-24(2,3)16-10-9-15-19(14-8-7-13-18(19)20)23(21,22)17-11-5-4-6-12-17/h4-6,9-12H,7-8,13-16H2,1-3H3
InChIKeyNEVYCPYWZQEAGY-UHFFFAOYSA-N
MW364.58 g/mol
LogP4.63
Rot. Bonds6

About 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one

2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one (PubChem CID 74074484) has the molecular formula C19H28O3SSi and a molecular weight of 364.58 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one
PubChem CID74074484
Molecular FormulaC19H28O3SSi
Molecular Weight364.58 g/mol
Exact Mass364.15
IUPAC Name2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one
SMILESC[Si](C)(C)CC=CCC1(S(=O)(=O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C19H28O3SSi/c1-24(2,3)16-10-9-15-19(14-8-7-13-18(19)20)23(21,22)17-11-5-4-6-12-17/h4-6,9-12H,7-8,13-16H2,1-3H3
InChIKeyNEVYCPYWZQEAGY-UHFFFAOYSA-N
XLogP4.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163011
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
2-Methyl-2-(phenylsulfanyl)cyclohexanone
CID 11413370
3-Tosylcyclohexan-1-one
CID 13212936
(Z)-2-(benzenesulfonyl)-1-phenylhept-2-en-1-one
CID 101491796
2-(Benzenesulfonyl)-4-methylcyclohexan-1-one
CID 134994916
(5R)-2-(Benzenesulfinyl)-5-methylcyclohexan-1-one
CID 11118048
2-(Benzenesulfonyl)-2-(3-oxobutyl)cyclohexan-1-one
CID 11781808
2-(Benzenesulfonyl)-1-cyclohexylethanone
CID 13979946
4-(Benzenesulfonylmethyl)cyclohexan-1-one
CID 22633632

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one (CID 74074484) is 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one is C[Si](C)(C)CC=CCC1(S(=O)(=O)c2ccccc2)CCCCC1=O.
What is the InChIKey of 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one?
The InChIKey is NEVYCPYWZQEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3SSi/c1-24(2,3)16-10-9-15-19(14-8-7-13-18(19)20)23(21,22)17-11-5-4-6-12-17/h4-6,9-12H,7-8,13-16H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one?
2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one has a molecular weight of 364.58 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 74074484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).