[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
[4-[1-(Benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58380960
[[4-[2-(Benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide
CID 173044362
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
[4-(Benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 102600722
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
[(3R,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886653
[(3S,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886828
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
[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane
CID 139253747
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
CID 10626812
[(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 11015705

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).