tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane

C23H40O3SSi — CID 10502467

IUPACtert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@@]2(C)CCC[C@H](O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C23H40O3SSi/c1-21(2,3)18-12-14-20(15-13-18)27(24,25)23(7)16-10-11-19(17-23)26-28(8,9)22(4,5)6/h12-15,19H,10-11,16-17H2,1-9H3/t19-,23-/m0/s1
InChIKeyBKTPUQUZVLHYAW-CVDCTZTESA-N
MW424.72 g/mol
LogP6.48
Rot. Bonds4

About tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane

tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane (PubChem CID 10502467) has the molecular formula C23H40O3SSi and a molecular weight of 424.72 g/mol. Its IUPAC name is tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane
PubChem CID10502467
Molecular FormulaC23H40O3SSi
Molecular Weight424.72 g/mol
Exact Mass424.25
IUPAC Nametert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane
SMILESCC(C)(C)c1ccc(S(=O)(=O)[C@@]2(C)CCC[C@H](O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C23H40O3SSi/c1-21(2,3)18-12-14-20(15-13-18)27(24,25)23(7)16-10-11-19(17-23)26-28(8,9)22(4,5)6/h12-15,19H,10-11,16-17H2,1-9H3/t19-,23-/m0/s1
InChIKeyBKTPUQUZVLHYAW-CVDCTZTESA-N
XLogP6.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(tert-Butyldimethylsilyloxy)-3-methyl-5-phenylpent-1-yl Tosylate
CID 10950646
Tert-butyl-dimethyl-[2-methyl-4-(4-methylsulfonylphenyl)butan-2-yl]oxysilane
CID 21076539
[2-[Tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
CID 23288971
[4-[Tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate
CID 58424442
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
CID 59912086
[4,4-Bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 67385362
Tert-butyl-[4-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]phenyl]sulfonylphenyl]-2-methylbutan-2-yl]oxy-dimethylsilane
CID 68849034
[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)-4-methylpentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 71221821
[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
CID 88258996
Tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane
CID 91269358
[(3aR,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 140459708
[(1R,4S,7aR)-7a-methyl-1-[(2R)-4-(4-methylphenyl)sulfinylbutan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 140475101

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane (CID 10502467) is tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane is CC(C)(C)c1ccc(S(=O)(=O)[C@@]2(C)CCC[C@H](O[Si](C)(C)C(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane?
The InChIKey is BKTPUQUZVLHYAW-CVDCTZTESA-N. The full InChI is InChI=1S/C23H40O3SSi/c1-21(2,3)18-12-14-20(15-13-18)27(24,25)23(7)16-10-11-19(17-23)26-28(8,9)22(4,5)6/h12-15,19H,10-11,16-17H2,1-9H3/t19-,23-/m0/s1.
What are the key properties of tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane?
tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane has a molecular weight of 424.72 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 10502467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).