[(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane

C23H38O4SSi — CID 173063340

IUPAC[(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=CCOCCC1CC(O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H38O4SSi/c1-7-14-26-15-13-19-16-20(27-29(5,6)23(2,3)4)18-22(17-19)28(24,25)21-11-9-8-10-12-21/h7-12,19-20,22H,1,13-18H2,2-6H3/t19?,20?,22-/m1/s1
InChIKeyQYOGSSGBPLUQAD-QETWGEEDSA-N
MW438.71 g/mol
LogP5.61
Rot. Bonds9

About [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane

[(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 173063340) has the molecular formula C23H38O4SSi and a molecular weight of 438.71 g/mol. Its IUPAC name is [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID173063340
Molecular FormulaC23H38O4SSi
Molecular Weight438.71 g/mol
Exact Mass438.23
IUPAC Name[(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=CCOCCC1CC(O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H38O4SSi/c1-7-14-26-15-13-19-16-20(27-29(5,6)23(2,3)4)18-22(17-19)28(24,25)21-11-9-8-10-12-21/h7-12,19-20,22H,1,13-18H2,2-6H3/t19?,20?,22-/m1/s1
InChIKeyQYOGSSGBPLUQAD-QETWGEEDSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane (CID 173063340) is [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane is C=CCOCCC1CC(O[Si](C)(C)C(C)(C)C)C[C@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is QYOGSSGBPLUQAD-QETWGEEDSA-N. The full InChI is InChI=1S/C23H38O4SSi/c1-7-14-26-15-13-19-16-20(27-29(5,6)23(2,3)4)18-22(17-19)28(24,25)21-11-9-8-10-12-21/h7-12,19-20,22H,1,13-18H2,2-6H3/t19?,20?,22-/m1/s1.
What are the key properties of [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
[(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 438.71 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 173063340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).