[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate

C30H50O6S2Si2 — CID 89440328

IUPAC[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Si](C(C)(C)C)(C(C)(C)C)[Si](OS(=O)(=O)c2ccc(C)cc2)(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C30H50O6S2Si2/c1-23-15-19-25(20-16-23)37(31,32)35-39(27(3,4)5,28(6,7)8)40(29(9,10)11,30(12,13)14)36-38(33,34)26-21-17-24(2)18-22-26/h15-22H,1-14H3
InChIKeyYTACGEGUBJEMPX-UHFFFAOYSA-N
MW627.03 g/mol
LogP8.58
Rot. Bonds7

About [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate

[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate (PubChem CID 89440328) has the molecular formula C30H50O6S2Si2 and a molecular weight of 627.03 g/mol. Its IUPAC name is [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
PubChem CID89440328
Molecular FormulaC30H50O6S2Si2
Molecular Weight627.03 g/mol
Exact Mass626.26
IUPAC Name[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Si](C(C)(C)C)(C(C)(C)C)[Si](OS(=O)(=O)c2ccc(C)cc2)(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C30H50O6S2Si2/c1-23-15-19-25(20-16-23)37(31,32)35-39(27(3,4)5,28(6,7)8)40(29(9,10)11,30(12,13)14)36-38(33,34)26-21-17-24(2)18-22-26/h15-22H,1-14H3
InChIKeyYTACGEGUBJEMPX-UHFFFAOYSA-N
XLogP8.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.03
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

perchloryl 4-methylbenzenesulfonate
CID 87266305
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
(4-methylphenyl)sulfonyl sulfate
CID 23103740

Frequently Asked Questions

What is the IUPAC name of [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate?
The IUPAC name of [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate (CID 89440328) is [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate?
The canonical SMILES for [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[Si](C(C)(C)C)(C(C)(C)C)[Si](OS(=O)(=O)c2ccc(C)cc2)(C(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate?
The InChIKey is YTACGEGUBJEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6S2Si2/c1-23-15-19-25(20-16-23)37(31,32)35-39(27(3,4)5,28(6,7)8)40(29(9,10)11,30(12,13)14)36-38(33,34)26-21-17-24(2)18-22-26/h15-22H,1-14H3.
What are the key properties of [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate?
[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate has a molecular weight of 627.03 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89440328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).