[4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate

C28H34O4SSi — CID 15401361

IUPAC[4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CC(CC(COCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C28H34O4SSi/c1-5-27(34(3,4)28-14-10-7-11-15-28)20-25(22-31-21-24-12-8-6-9-13-24)32-33(29,30)26-18-16-23(2)17-19-26/h5-19,25,27H,1,20-22H2,2-4H3
InChIKeyAEHDNTSUKNGHLT-UHFFFAOYSA-N
MW494.73 g/mol
LogP5.85
Rot. Bonds12

About [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate

[4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 15401361) has the molecular formula C28H34O4SSi and a molecular weight of 494.73 g/mol. Its IUPAC name is [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
PubChem CID15401361
Molecular FormulaC28H34O4SSi
Molecular Weight494.73 g/mol
Exact Mass494.19
IUPAC Name[4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CC(CC(COCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C28H34O4SSi/c1-5-27(34(3,4)28-14-10-7-11-15-28)20-25(22-31-21-24-12-8-6-9-13-24)32-33(29,30)26-18-16-23(2)17-19-26/h5-19,25,27H,1,20-22H2,2-4H3
InChIKeyAEHDNTSUKNGHLT-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 55.85
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Benzhydryl 4-methylbenzenesulfonate
CID 227987
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate
CID 14085263
1-(Benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol
CID 4669333

Frequently Asked Questions

What is the IUPAC name of [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate (CID 15401361) is [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate is C=CC(CC(COCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is AEHDNTSUKNGHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4SSi/c1-5-27(34(3,4)28-14-10-7-11-15-28)20-25(22-31-21-24-12-8-6-9-13-24)32-33(29,30)26-18-16-23(2)17-19-26/h5-19,25,27H,1,20-22H2,2-4H3.
What are the key properties of [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
[4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 494.73 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15401361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).