[4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate

C11H19F3O5S — CID 121279377

IUPAC[4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate
SMILESCOCC1(COS(C)(=O)=O)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3O5S/c1-18-7-9(8-19-20(2,16)17)3-5-10(15,6-4-9)11(12,13)14/h15H,3-8H2,1-2H3
InChIKeyVAQMZQVRDKRHTH-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.46
Rot. Bonds5

About [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate

[4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate (PubChem CID 121279377) has the molecular formula C11H19F3O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate
PubChem CID121279377
Molecular FormulaC11H19F3O5S
Molecular Weight320.33 g/mol
Exact Mass320.09
IUPAC Name[4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate
SMILESCOCC1(COS(C)(=O)=O)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3O5S/c1-18-7-9(8-19-20(2,16)17)3-5-10(15,6-4-9)11(12,13)14/h15H,3-8H2,1-2H3
InChIKeyVAQMZQVRDKRHTH-UHFFFAOYSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate (CID 121279377) is [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate is COCC1(COS(C)(=O)=O)CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
The InChIKey is VAQMZQVRDKRHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O5S/c1-18-7-9(8-19-20(2,16)17)3-5-10(15,6-4-9)11(12,13)14/h15H,3-8H2,1-2H3.
What are the key properties of [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate?
[4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate has a molecular weight of 320.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 121279377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).