tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane

C21H34O3SSi — CID 11516752

IUPACtert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane
SMILESC=C[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O3SSi/c1-8-17-11-14-20(24-26(6,7)21(3,4)5)19(17)15-25(22,23)18-12-9-16(2)10-13-18/h8-10,12-13,17,19-20H,1,11,14-15H2,2-7H3/t17-,19-,20+/m1/s1
InChIKeyDWDGVJHEMSQAJQ-RLLQIKCJSA-N
MW394.65 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane

tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane (PubChem CID 11516752) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane
PubChem CID11516752
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Nametert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane
SMILESC=C[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O3SSi/c1-8-17-11-14-20(24-26(6,7)21(3,4)5)19(17)15-25(22,23)18-12-9-16(2)10-13-18/h8-10,12-13,17,19-20H,1,11,14-15H2,2-7H3/t17-,19-,20+/m1/s1
InChIKeyDWDGVJHEMSQAJQ-RLLQIKCJSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane (CID 11516752) is tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane is C=C[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane?
The InChIKey is DWDGVJHEMSQAJQ-RLLQIKCJSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-8-17-11-14-20(24-26(6,7)21(3,4)5)19(17)15-25(22,23)18-12-9-16(2)10-13-18/h8-10,12-13,17,19-20H,1,11,14-15H2,2-7H3/t17-,19-,20+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane?
tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane has a molecular weight of 394.65 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R,3S)-3-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]oxy-dimethylsilane is sourced from PubChem (CID 11516752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).