[4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate

C22H38O4SSi — CID 58424442

IUPAC[4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H38O4SSi/c1-8-22(17-25-27(23,24)20-11-9-18(2)10-12-20)15-13-19(14-16-22)26-28(6,7)21(3,4)5/h9-12,19H,8,13-17H2,1-7H3
InChIKeyORQMQSNKOMYBHB-UHFFFAOYSA-N
MW426.70 g/mol
LogP6.06
Rot. Bonds7

About [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate

[4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 58424442) has the molecular formula C22H38O4SSi and a molecular weight of 426.70 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID58424442
Molecular FormulaC22H38O4SSi
Molecular Weight426.70 g/mol
Exact Mass426.23
IUPAC Name[4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H38O4SSi/c1-8-22(17-25-27(23,24)20-11-9-18(2)10-12-20)15-13-19(14-16-22)26-28(6,7)21(3,4)5/h9-12,19H,8,13-17H2,1-7H3
InChIKeyORQMQSNKOMYBHB-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate (CID 58424442) is [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate is CCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is ORQMQSNKOMYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4SSi/c1-8-22(17-25-27(23,24)20-11-9-18(2)10-12-20)15-13-19(14-16-22)26-28(6,7)21(3,4)5/h9-12,19H,8,13-17H2,1-7H3.
What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate?
[4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 426.70 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58424442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).