2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate

C16H28O4SSi — CID 76824489

IUPAC2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H28O4SSi/c1-13-8-10-15(11-9-13)21(17,18)19-12-14(2)20-22(6,7)16(3,4)5/h8-11,14H,12H2,1-7H3
InChIKeyDSDREEAQWWVRMA-UHFFFAOYSA-N
MW344.55 g/mol
LogP4.11
Rot. Bonds6

About 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate

2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate (PubChem CID 76824489) has the molecular formula C16H28O4SSi and a molecular weight of 344.55 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
PubChem CID76824489
Molecular FormulaC16H28O4SSi
Molecular Weight344.55 g/mol
Exact Mass344.15
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H28O4SSi/c1-13-8-10-15(11-9-13)21(17,18)19-12-14(2)20-22(6,7)16(3,4)5/h8-11,14H,12H2,1-7H3
InChIKeyDSDREEAQWWVRMA-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
CID 140658604
[(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate
CID 46854952
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-(1-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 157261521
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate (CID 76824489) is 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate?
The InChIKey is DSDREEAQWWVRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4SSi/c1-13-8-10-15(11-9-13)21(17,18)19-12-14(2)20-22(6,7)16(3,4)5/h8-11,14H,12H2,1-7H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate?
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate has a molecular weight of 344.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 76824489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).