[(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate

C68H128O7S2Si2 — CID 165025084

IUPAC[(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)SCc1ccccc1
InChIInChI=1S/C34H64O5SSi.C34H64O2SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-29-32(30-38-41(6,7)34(3,4)5)39-40(35,36)33-26-24-31(2)25-27-33;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-35-29-33(30-36-38(5,6)34(2,3)4)37-31-32-26-23-22-24-27-32/h24-27,32H,8-23,28-30H2,1-7H3;22-24,26-27,33H,7-21,25,28-31H2,1-6H3/t32-;33-/m01/s1
InChIKeyLTIZTBMRJGZLBQ-PQONNPJASA-N
MW1178.07 g/mol
LogP21.96
Rot. Bonds50

About [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate

[(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 165025084) has the molecular formula C68H128O7S2Si2 and a molecular weight of 1178.07 g/mol. Its IUPAC name is [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate
PubChem CID165025084
Molecular FormulaC68H128O7S2Si2
Molecular Weight1178.07 g/mol
Exact Mass1176.86
IUPAC Name[(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)SCc1ccccc1
InChIInChI=1S/C34H64O5SSi.C34H64O2SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-29-32(30-38-41(6,7)34(3,4)5)39-40(35,36)33-26-24-31(2)25-27-33;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-35-29-33(30-36-38(5,6)34(2,3)4)37-31-32-26-23-22-24-27-32/h24-27,32H,8-23,28-30H2,1-7H3;22-24,26-27,33H,7-21,25,28-31H2,1-6H3/t32-;33-/m01/s1
InChIKeyLTIZTBMRJGZLBQ-PQONNPJASA-N
XLogP21.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.07
LogP ≤ 521.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10504946
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
[(2R,3R)-3-(benzenesulfonyl)-3-benzyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 14385208
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 46186026
1,2-Bis(tosyloxy)-3-(t-butyldimethylsilyloxy)-propane
CID 129759939
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134834320
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134836960
[(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate
CID 134863926
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
[(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 134928538
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955124

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate (CID 165025084) is [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCCOC[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)SCc1ccccc1.
What is the InChIKey of [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is LTIZTBMRJGZLBQ-PQONNPJASA-N. The full InChI is InChI=1S/C34H64O5SSi.C34H64O2SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-29-32(30-38-41(6,7)34(3,4)5)39-40(35,36)33-26-24-31(2)25-27-33;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-35-29-33(30-36-38(5,6)34(2,3)4)37-31-32-26-23-22-24-27-32/h24-27,32H,8-23,28-30H2,1-7H3;22-24,26-27,33H,7-21,25,28-31H2,1-6H3/t32-;33-/m01/s1.
What are the key properties of [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate?
[(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 1178.07 g/mol, XLogP of 21.96, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 165025084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).