[(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate

C30H36O4SSi — CID 11364407

IUPAC[(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36O4SSi/c1-25(22-24-33-35(31,32)27-20-18-26(2)19-21-27)13-12-23-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-21H,1,22-24H2,2-5H3/b13-12+
InChIKeyQJAZJQRRFPUVMT-OUKQBFOZSA-N
MW520.77 g/mol
LogP5.78
Rot. Bonds11

About [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate

[(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate (PubChem CID 11364407) has the molecular formula C30H36O4SSi and a molecular weight of 520.77 g/mol. Its IUPAC name is [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate
PubChem CID11364407
Molecular FormulaC30H36O4SSi
Molecular Weight520.77 g/mol
Exact Mass520.21
IUPAC Name[(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36O4SSi/c1-25(22-24-33-35(31,32)27-20-18-26(2)19-21-27)13-12-23-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-21H,1,22-24H2,2-5H3/b13-12+
InChIKeyQJAZJQRRFPUVMT-OUKQBFOZSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ST50222230
CID 351386
4-(1-Benzhydrylidene-decyl)-benzenesulfonic acid methyl ester
CID 44387029
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, tris(4-methylbenzenesulfonate)
CID 562865
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
2,2-Bis[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate
CID 243871
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
(2S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-2-methylpropan-1-yl Tosylate
CID 11371791
4-[Tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
CID 15760345
(e)-1,4-Ditosyloxy-2-butene
CID 18320921
(R)-2-bromo-7-((tert-butyldiphenylsilyl)oxy)hept-1-en-4-yl 4-methylbenzenesulfonate
CID 58077793
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 138981660

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate (CID 11364407) is [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate is C=C(/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is QJAZJQRRFPUVMT-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H36O4SSi/c1-25(22-24-33-35(31,32)27-20-18-26(2)19-21-27)13-12-23-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-21H,1,22-24H2,2-5H3/b13-12+.
What are the key properties of [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate?
[(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 520.77 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylidenehex-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11364407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).