[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate

C35H42O4S2Si — CID 11734789

IUPAC[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H42O4S2Si/c1-28-22-24-33(25-23-28)41(36,37)38-26-32(39-42(5,6)34(2,3)4)27-40-35(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-25,32H,26-27H2,1-6H3/t32-/m0/s1
InChIKeyUFNZRMDTKGFVGA-YTTGMZPUSA-N
MW618.94 g/mol
LogP8.82
Rot. Bonds12

About [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate

[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate (PubChem CID 11734789) has the molecular formula C35H42O4S2Si and a molecular weight of 618.94 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate
PubChem CID11734789
Molecular FormulaC35H42O4S2Si
Molecular Weight618.94 g/mol
Exact Mass618.23
IUPAC Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H42O4S2Si/c1-28-22-24-33(25-23-28)41(36,37)38-26-32(39-42(5,6)34(2,3)4)27-40-35(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-25,32H,26-27H2,1-6H3/t32-/m0/s1
InChIKeyUFNZRMDTKGFVGA-YTTGMZPUSA-N
XLogP8.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.94
LogP ≤ 58.82
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(benzenesulfonylmethyl)phenyl]ethylsulfanyl]propyl-dimethoxy-methylsilane;diethoxy-methyl-[(E)-3-(2,2,4,4,4-pentafluorobutylsulfonyl)prop-1-enyl]silane;diethoxy-methyl-[(E)-3-(trifluoromethylsulfonyl)prop-1-enyl]silane;dimethoxy-methyl-[3-[2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]ethylsulfanyl]propyl]silane
CID 158222994
1-[3-(Benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 163673095
tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
CID 138983507
[4,4-Bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 67385362
Toluene-4-sulfonic acid 2-(2-tritylsulfanylethoxy)-ethyl ester
CID 86629341
Toluene-4-sulfonic acid 2-[2-(2-tritylsulfanyl-ethoxy)-ethoxy]-ethyl ester
CID 86629346
Toluene-4-sulfonic acid 2-{2-[2-(2-{2-[2-(11-tritylsulfanyl-undecyloxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethyl ester
CID 86759933
2-[2-[2-[2-[2-[2-[2-(11-Tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87771105
Propan-2-yl 2,4-di(propan-2-yl)benzenesulfonate;triphenylsulfanium
CID 88146143
3-(1,1-Diphenylethylsulfanyl)propyl-[3-(1,1-diphenylethylsulfanyl)propyl-diethoxysilyl]oxy-diethoxysilane
CID 156694816
1-[(4-Ethenylphenyl)methylsulfonyl]-4-methylbenzene;triethoxy-[2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]ethyl]silane
CID 160289933
[(2R)-2-benzylsulfanyl-3-octadecoxypropoxy]-tert-butyl-dimethylsilane;[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl] 4-methylbenzenesulfonate
CID 165025084

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate (CID 11734789) is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate?
The InChIKey is UFNZRMDTKGFVGA-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H42O4S2Si/c1-28-22-24-33(25-23-28)41(36,37)38-26-32(39-42(5,6)34(2,3)4)27-40-35(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-25,32H,26-27H2,1-6H3/t32-/m0/s1.
What are the key properties of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate?
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate has a molecular weight of 618.94 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11734789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).