[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate

C15H26O4SSi — CID 169435361

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H26O4SSi/c1-13-7-9-14(10-8-13)20(16,17)18-11-12-19-21(5,6)15(2,3)4/h7-10H,11-12H2,1-6H3/i11D2
InChIKeySURVAMFPFPDSHK-ZWGOZCLVSA-N
MW332.53 g/mol
LogP3.72
Rot. Bonds6

About [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate

[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate (PubChem CID 169435361) has the molecular formula C15H26O4SSi and a molecular weight of 332.53 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
PubChem CID169435361
Molecular FormulaC15H26O4SSi
Molecular Weight332.53 g/mol
Exact Mass332.14
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H26O4SSi/c1-13-7-9-14(10-8-13)20(16,17)18-11-12-19-21(5,6)15(2,3)4/h7-10H,11-12H2,1-6H3/i11D2
InChIKeySURVAMFPFPDSHK-ZWGOZCLVSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.72
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

[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000
(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
CID 175824893
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate
CID 87451557
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49S)-10,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 21456703
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-15,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 10772910
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-phenylpentyl] 4-methylbenzenesulfonate
CID 10599605

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate (CID 169435361) is [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate is [2H]C([2H])(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate?
The InChIKey is SURVAMFPFPDSHK-ZWGOZCLVSA-N. The full InChI is InChI=1S/C15H26O4SSi/c1-13-7-9-14(10-8-13)20(16,17)18-11-12-19-21(5,6)15(2,3)4/h7-10H,11-12H2,1-6H3/i11D2.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate?
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate has a molecular weight of 332.53 g/mol, XLogP of 3.72, 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]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 169435361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).