1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one

C17H26O4SSi — CID 11727958

IUPAC1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one
SMILESC=C(CCC(=O)C(OC)S(=O)(=O)c1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C17H26O4SSi/c1-14(13-23(3,4)5)11-12-16(18)17(21-2)22(19,20)15-9-7-6-8-10-15/h6-10,17H,1,11-13H2,2-5H3
InChIKeyUYFWWOFHNWSVEZ-UHFFFAOYSA-N
MW354.54 g/mol
LogP3.68
Rot. Bonds9

About 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one

1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one (PubChem CID 11727958) has the molecular formula C17H26O4SSi and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one
PubChem CID11727958
Molecular FormulaC17H26O4SSi
Molecular Weight354.54 g/mol
Exact Mass354.13
IUPAC Name1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one
SMILESC=C(CCC(=O)C(OC)S(=O)(=O)c1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C17H26O4SSi/c1-14(13-23(3,4)5)11-12-16(18)17(21-2)22(19,20)15-9-7-6-8-10-15/h6-10,17H,1,11-13H2,2-5H3
InChIKeyUYFWWOFHNWSVEZ-UHFFFAOYSA-N
XLogP3.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 102238807
4-(Benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one
CID 10592268
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
CID 46894314
2-[4-(Benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 77142730
3-(Benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
CID 89441340
5-(Benzenesulfonyl)-5-pentoxyoctan-4-one
CID 174761705
3-(Benzenesulfonyl)-3-pentoxyheptan-4-one
CID 174761720
1-(Benzenesulfonyl)-2-pentoxyhexan-3-one
CID 174762168
2-(Benzenesulfonyl)-2-pentoxyhexan-3-one
CID 174762211
1-(Benzenesulfonyl)-1-pentoxypentan-2-one
CID 174762213

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one (CID 11727958) is 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one is C=C(CCC(=O)C(OC)S(=O)(=O)c1ccccc1)C[Si](C)(C)C.
What is the InChIKey of 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one?
The InChIKey is UYFWWOFHNWSVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4SSi/c1-14(13-23(3,4)5)11-12-16(18)17(21-2)22(19,20)15-9-7-6-8-10-15/h6-10,17H,1,11-13H2,2-5H3.
What are the key properties of 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one?
1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one has a molecular weight of 354.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one is sourced from PubChem (CID 11727958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).