4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate

C19H42O4SSi2 — CID 158880404

IUPAC4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate
SMILESC[Si](C)(C)C1CCC(O)CC1.C[Si](C)(C)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H22O3SSi.C9H20OSi/c1-14(11,12)13-9-5-7-10(8-6-9)15(2,3)4;1-11(2,3)9-6-4-8(10)5-7-9/h9-10H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3
InChIKeyJCYOVQITWBAMGP-UHFFFAOYSA-N
MW422.78 g/mol
LogP5.24
Rot. Bonds4

About 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate

4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate (PubChem CID 158880404) has the molecular formula C19H42O4SSi2 and a molecular weight of 422.78 g/mol. Its IUPAC name is 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate.

Molecular Properties

Compound Name4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate
PubChem CID158880404
Molecular FormulaC19H42O4SSi2
Molecular Weight422.78 g/mol
Exact Mass422.23
IUPAC Name4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate
SMILESC[Si](C)(C)C1CCC(O)CC1.C[Si](C)(C)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H22O3SSi.C9H20OSi/c1-14(11,12)13-9-5-7-10(8-6-9)15(2,3)4;1-11(2,3)9-6-4-8(10)5-7-9/h9-10H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3
InChIKeyJCYOVQITWBAMGP-UHFFFAOYSA-N
XLogP5.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.78
LogP ≤ 55.24
H-Bond Donors ≤ 51
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-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate?
The IUPAC name of 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate (CID 158880404) is 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate.
What is the SMILES notation for 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate?
The canonical SMILES for 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate is C[Si](C)(C)C1CCC(O)CC1.C[Si](C)(C)C1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate?
The InChIKey is JCYOVQITWBAMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3SSi.C9H20OSi/c1-14(11,12)13-9-5-7-10(8-6-9)15(2,3)4;1-11(2,3)9-6-4-8(10)5-7-9/h9-10H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3.
What are the key properties of 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate?
4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate has a molecular weight of 422.78 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trimethylsilylcyclohexan-1-ol;(4-trimethylsilylcyclohexyl) methanesulfonate is sourced from PubChem (CID 158880404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).