[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate

C28H50O4SSi — CID 101478840

IUPAC[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H50O4SSi/c1-9-11-12-13-14-15-16-17-19-26(27(18-10-2)32-34(7,8)28(4,5)6)31-33(29,30)25-22-20-24(3)21-23-25/h10,20-23,26-27H,2,9,11-19H2,1,3-8H3/t26-,27+/m1/s1
InChIKeyPMYGGGAVTMVDIA-SXOMAYOGSA-N
MW510.86 g/mol
LogP8.57
Rot. Bonds17

About [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate

[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate (PubChem CID 101478840) has the molecular formula C28H50O4SSi and a molecular weight of 510.86 g/mol. Its IUPAC name is [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate
PubChem CID101478840
Molecular FormulaC28H50O4SSi
Molecular Weight510.86 g/mol
Exact Mass510.32
IUPAC Name[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H50O4SSi/c1-9-11-12-13-14-15-16-17-19-26(27(18-10-2)32-34(7,8)28(4,5)6)31-33(29,30)25-22-20-24(3)21-23-25/h10,20-23,26-27H,2,9,11-19H2,1,3-8H3/t26-,27+/m1/s1
InChIKeyPMYGGGAVTMVDIA-SXOMAYOGSA-N
XLogP8.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.86
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
n-Octyl p-Toluenesulfonate
CID 599296
Tetradecyl 4-methylbenzenesulfonate
CID 266779
[(2R)-octan-2-yl] 4-methylbenzenesulfonate
CID 7832377
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
1-Phenylpropan-2-yl 4-methylbenzene-1-sulfonate
CID 12568542
Decyl 4-methylbenzene-1-sulfonate
CID 13096002
[(E)-3-trimethylsilylpent-3-enyl] 4-methylbenzenesulfonate
CID 357836
3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
2-Fluorodecyl p-toluenesulfonate
CID 18945858

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate (CID 101478840) is [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate?
The InChIKey is PMYGGGAVTMVDIA-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H50O4SSi/c1-9-11-12-13-14-15-16-17-19-26(27(18-10-2)32-34(7,8)28(4,5)6)31-33(29,30)25-22-20-24(3)21-23-25/h10,20-23,26-27H,2,9,11-19H2,1,3-8H3/t26-,27+/m1/s1.
What are the key properties of [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate?
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate has a molecular weight of 510.86 g/mol, XLogP of 8.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101478840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).