tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane

C25H42O3SSi — CID 10575571

IUPACtert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane
SMILESC=CC[C@]1(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCC[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H42O3SSi/c1-10-17-25(18-11-12-21(19-25)28-30(8,9)24(5,6)7)29(26,27)22-15-13-20(14-16-22)23(2,3)4/h10,13-16,21H,1,11-12,17-19H2,2-9H3/t21-,25-/m0/s1
InChIKeyHTNDQQSABPMYRQ-OFVILXPXSA-N
MW450.76 g/mol
LogP7.04
Rot. Bonds6

About tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane

tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane (PubChem CID 10575571) has the molecular formula C25H42O3SSi and a molecular weight of 450.76 g/mol. Its IUPAC name is tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane
PubChem CID10575571
Molecular FormulaC25H42O3SSi
Molecular Weight450.76 g/mol
Exact Mass450.26
IUPAC Nametert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane
SMILESC=CC[C@]1(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCC[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H42O3SSi/c1-10-17-25(18-11-12-21(19-25)28-30(8,9)24(5,6)7)29(26,27)22-15-13-20(14-16-22)23(2,3)4/h10,13-16,21H,1,11-12,17-19H2,2-9H3/t21-,25-/m0/s1
InChIKeyHTNDQQSABPMYRQ-OFVILXPXSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane with MolForge

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Related Compounds

[4-[1-(Benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58380960
[(3aS,4R,7aR)-7a-(benzenesulfonyl)-2-methylidene-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 134900615
[(2R,3R)-3-(benzenesulfonyl)-3-(3-phenylpropyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10433715
(2R,3R)-2-(tert-Butyldimethylsilyloxy)-3-methyl-5-phenylpent-1-yl Tosylate
CID 10950646
[(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 12003300
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-(1-Propylsilinan-4-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 53754720
(3-Methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 54092669
[(1R,3aR,4S,7aR)-1-[5-(benzenesulfonyl)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 57035490
[4-[Tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate
CID 58424442
[(1R,3aR,4S,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 58783113

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane (CID 10575571) is tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane is C=CC[C@]1(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCC[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane?
The InChIKey is HTNDQQSABPMYRQ-OFVILXPXSA-N. The full InChI is InChI=1S/C25H42O3SSi/c1-10-17-25(18-11-12-21(19-25)28-30(8,9)24(5,6)7)29(26,27)22-15-13-20(14-16-22)23(2,3)4/h10,13-16,21H,1,11-12,17-19H2,2-9H3/t21-,25-/m0/s1.
What are the key properties of tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane?
tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane has a molecular weight of 450.76 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 10575571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).