methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate

C11H20F2O5S — CID 88860631

IUPACmethyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)COCC(O)C1CCCCC1
InChIInChI=1S/C11H20F2O5S/c1-17-19(15,16)11(12,13)8-18-7-10(14)9-5-3-2-4-6-9/h9-10,14H,2-8H2,1H3
InChIKeyPFFOLGLUEFVTJL-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.51
Rot. Bonds7

About methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate

methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate (PubChem CID 88860631) has the molecular formula C11H20F2O5S and a molecular weight of 302.34 g/mol. Its IUPAC name is methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate
PubChem CID88860631
Molecular FormulaC11H20F2O5S
Molecular Weight302.34 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)COCC(O)C1CCCCC1
InChIInChI=1S/C11H20F2O5S/c1-17-19(15,16)11(12,13)8-18-7-10(14)9-5-3-2-4-6-9/h9-10,14H,2-8H2,1H3
InChIKeyPFFOLGLUEFVTJL-UHFFFAOYSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.51
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 methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate?
The IUPAC name of methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate (CID 88860631) is methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate.
What is the SMILES notation for methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate?
The canonical SMILES for methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate is COS(=O)(=O)C(F)(F)COCC(O)C1CCCCC1.
What is the InChIKey of methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate?
The InChIKey is PFFOLGLUEFVTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O5S/c1-17-19(15,16)11(12,13)8-18-7-10(14)9-5-3-2-4-6-9/h9-10,14H,2-8H2,1H3.
What are the key properties of methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate?
methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate has a molecular weight of 302.34 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 88860631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).