[4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane

C28H42O5S2Si — CID 67385362

IUPAC[4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCc1ccc(S(=O)(=O)CC2(CS(=O)(=O)c3ccc(C)cc3)CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C28H42O5S2Si/c1-22-8-12-25(13-9-22)34(29,30)20-28(21-35(31,32)26-14-10-23(2)11-15-26)18-16-24(17-19-28)33-36(6,7)27(3,4)5/h8-15,24H,16-21H2,1-7H3
InChIKeyXHXGPMDQVJNJCO-UHFFFAOYSA-N
MW550.86 g/mol
LogP6.50
Rot. Bonds8

About [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane

[4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 67385362) has the molecular formula C28H42O5S2Si and a molecular weight of 550.86 g/mol. Its IUPAC name is [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID67385362
Molecular FormulaC28H42O5S2Si
Molecular Weight550.86 g/mol
Exact Mass550.22
IUPAC Name[4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCc1ccc(S(=O)(=O)CC2(CS(=O)(=O)c3ccc(C)cc3)CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C28H42O5S2Si/c1-22-8-12-25(13-9-22)34(29,30)20-28(21-35(31,32)26-14-10-23(2)11-15-26)18-16-24(17-19-28)33-36(6,7)27(3,4)5/h8-15,24H,16-21H2,1-7H3
InChIKeyXHXGPMDQVJNJCO-UHFFFAOYSA-N
XLogP6.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.86
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane (CID 67385362) is [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane is Cc1ccc(S(=O)(=O)CC2(CS(=O)(=O)c3ccc(C)cc3)CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1.
What is the InChIKey of [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XHXGPMDQVJNJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5S2Si/c1-22-8-12-25(13-9-22)34(29,30)20-28(21-35(31,32)26-14-10-23(2)11-15-26)18-16-24(17-19-28)33-36(6,7)27(3,4)5/h8-15,24H,16-21H2,1-7H3.
What are the key properties of [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
[4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 550.86 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 67385362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).