[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate

C25H48O5SSi2 — CID 10962352

IUPAC[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H48O5SSi2/c1-20-13-15-22(16-14-20)31(26,27)28-19-21(2)23(30-33(11,12)25(6,7)8)17-18-29-32(9,10)24(3,4)5/h13-16,21,23H,17-19H2,1-12H3/t21-,23-/m0/s1
InChIKeyVZAJWFCNTUJXPQ-GMAHTHKFSA-N
MW516.89 g/mol
LogP7.14
Rot. Bonds11

About [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate

[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 10962352) has the molecular formula C25H48O5SSi2 and a molecular weight of 516.89 g/mol. Its IUPAC name is [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
PubChem CID10962352
Molecular FormulaC25H48O5SSi2
Molecular Weight516.89 g/mol
Exact Mass516.28
IUPAC Name[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H48O5SSi2/c1-20-13-15-22(16-14-20)31(26,27)28-19-21(2)23(30-33(11,12)25(6,7)8)17-18-29-32(9,10)24(3,4)5/h13-16,21,23H,17-19H2,1-12H3/t21-,23-/m0/s1
InChIKeyVZAJWFCNTUJXPQ-GMAHTHKFSA-N
XLogP7.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.89
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-Methoxybutyl P-toluenesulfonate
CID 5240407
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
2-Methylhexan-3-yl 4-methylbenzenesulfonate
CID 12118888
[(E)-3-trimethylsilylpent-3-enyl] 4-methylbenzenesulfonate
CID 357836
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
(2S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-2-methylpropan-1-yl Tosylate
CID 11371791
Hexan-2-yl 4-methylbenzene-1-sulfonate
CID 12568538
4-[Tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
CID 15760345
5-Trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate
CID 22106094
(S)-5-methylnon-8-en-3-yl 4-methylbenzenesulfonate
CID 86683255
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate
CID 101478840
Tridecan-6-yl 4-methylbenzenesulfonate
CID 102487246

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate (CID 10962352) is [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is VZAJWFCNTUJXPQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H48O5SSi2/c1-20-13-15-22(16-14-20)31(26,27)28-19-21(2)23(30-33(11,12)25(6,7)8)17-18-29-32(9,10)24(3,4)5/h13-16,21,23H,17-19H2,1-12H3/t21-,23-/m0/s1.
What are the key properties of [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate?
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 516.89 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10962352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).