[(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate

C21H34O5SSi — CID 15466793

IUPAC[(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/S(=O)(=O)c1ccccc1)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O5SSi/c1-18(22)26-19(12-10-11-16-25-28(5,6)21(2,3)4)15-17-27(23,24)20-13-8-7-9-14-20/h7-9,13-15,17,19H,10-12,16H2,1-6H3/b17-15+
InChIKeyPYSPRBCKXSDALZ-BMRADRMJSA-N
MW426.65 g/mol
LogP5.10
Rot. Bonds10

About [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate

[(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate (PubChem CID 15466793) has the molecular formula C21H34O5SSi and a molecular weight of 426.65 g/mol. Its IUPAC name is [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
PubChem CID15466793
Molecular FormulaC21H34O5SSi
Molecular Weight426.65 g/mol
Exact Mass426.19
IUPAC Name[(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/S(=O)(=O)c1ccccc1)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O5SSi/c1-18(22)26-19(12-10-11-16-25-28(5,6)21(2,3)4)15-17-27(23,24)20-13-8-7-9-14-20/h7-9,13-15,17,19H,10-12,16H2,1-6H3/b17-15+
InChIKeyPYSPRBCKXSDALZ-BMRADRMJSA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pokqvywtzkeiiy-uhfffaoysa-
CID 11100654
5-[(E)-2-(benzenesulfonyl)ethenoxy]hexoxy-tert-butyl-dimethylsilane
CID 10548912
4-[(E)-2-(benzenesulfonyl)ethenoxy]pentoxy-tert-butyl-dimethylsilane
CID 10762622
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
CID 42597138
[1-[3-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]cyclohexa-2,5-dien-1-yl]methyl (E)-3-(benzenesulfonyl)prop-2-enoate
CID 53253877
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 102238807
[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate
CID 134872643
[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylbut-3-en-2-yl] acetate
CID 138977696
methyl (2Z,4R,6Z,8E,12E,15S,16E,18Z)-11-(benzenesulfonyl)-20-[tert-butyl(dimethyl)silyl]oxy-18-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-3,15-dimethylicosa-2,6,8,12,16,18-hexaenoate
CID 140014579
methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
CID 142742370
6-[(E)-2-(benzenesulfonyl)ethenoxy]heptoxy-tert-butyl-dimethylsilane
CID 10693036

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
The IUPAC name of [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate (CID 15466793) is [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate.
What is the SMILES notation for [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
The canonical SMILES for [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate is CC(=O)OC(/C=C/S(=O)(=O)c1ccccc1)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
The InChIKey is PYSPRBCKXSDALZ-BMRADRMJSA-N. The full InChI is InChI=1S/C21H34O5SSi/c1-18(22)26-19(12-10-11-16-25-28(5,6)21(2,3)4)15-17-27(23,24)20-13-8-7-9-14-20/h7-9,13-15,17,19H,10-12,16H2,1-6H3/b17-15+.
What are the key properties of [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate?
[(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate has a molecular weight of 426.65 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate is sourced from PubChem (CID 15466793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).