8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate

C21H34O3SSi — CID 170898267

IUPAC8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC#C[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34O3SSi/c1-19-13-15-20(16-14-19)25(22,23)24-17-11-9-7-8-10-12-18-26(5,6)21(2,3)4/h13-16H,7-11,17H2,1-6H3
InChIKeyLPJJQAPCFGMKHS-UHFFFAOYSA-N
MW394.65 g/mol
LogP5.70
Rot. Bonds8

About 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate

8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate (PubChem CID 170898267) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate
PubChem CID170898267
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Name8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC#C[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34O3SSi/c1-19-13-15-20(16-14-19)25(22,23)24-17-11-9-7-8-10-12-18-26(5,6)21(2,3)4/h13-16H,7-11,17H2,1-6H3
InChIKeyLPJJQAPCFGMKHS-UHFFFAOYSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
CID 122647666
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
CID 54672398

Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate (CID 170898267) is 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCC#C[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate?
The InChIKey is LPJJQAPCFGMKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-19-13-15-20(16-14-19)25(22,23)24-17-11-9-7-8-10-12-18-26(5,6)21(2,3)4/h13-16H,7-11,17H2,1-6H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate?
8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate has a molecular weight of 394.65 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170898267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).