3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one

C31H58O5SSi2 — CID 161331268

IUPAC3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
SMILESC=CCCCC(=O)C(C)CCO[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H32O2Si.C15H26O3SSi/c1-8-9-10-11-15(17)14(2)12-13-18-19(6,7)16(3,4)5;1-15(2,3)20(4,5)18-12-9-13-19(16,17)14-10-7-6-8-11-14/h8,14H,1,9-13H2,2-7H3;6-8,10-11H,9,12-13H2,1-5H3
InChIKeyVLLGEHDXEOQMEI-UHFFFAOYSA-N
MW599.04 g/mol
LogP8.83
Rot. Bonds15

About 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one

3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one (PubChem CID 161331268) has the molecular formula C31H58O5SSi2 and a molecular weight of 599.04 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
PubChem CID161331268
Molecular FormulaC31H58O5SSi2
Molecular Weight599.04 g/mol
Exact Mass598.35
IUPAC Name3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
SMILESC=CCCCC(=O)C(C)CCO[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H32O2Si.C15H26O3SSi/c1-8-9-10-11-15(17)14(2)12-13-18-19(6,7)16(3,4)5;1-15(2,3)20(4,5)18-12-9-13-19(16,17)14-10-7-6-8-11-14/h8,14H,1,9-13H2,2-7H3;6-8,10-11H,9,12-13H2,1-5H3
InChIKeyVLLGEHDXEOQMEI-UHFFFAOYSA-N
XLogP8.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.04
LogP ≤ 58.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one?
The IUPAC name of 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one (CID 161331268) is 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one?
The canonical SMILES for 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one is C=CCCCC(=O)C(C)CCO[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)OCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one?
The InChIKey is VLLGEHDXEOQMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2Si.C15H26O3SSi/c1-8-9-10-11-15(17)14(2)12-13-18-19(6,7)16(3,4)5;1-15(2,3)20(4,5)18-12-9-13-19(16,17)14-10-7-6-8-11-14/h8,14H,1,9-13H2,2-7H3;6-8,10-11H,9,12-13H2,1-5H3.
What are the key properties of 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one?
3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one has a molecular weight of 599.04 g/mol, XLogP of 8.83, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one is sourced from PubChem (CID 161331268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).