(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C10H14F2O7S — CID 59814218

IUPAC(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(COC(=O)C(F)(F)SOOO)OC1CCCCC1
InChIInChI=1S/C10H14F2O7S/c11-10(12,20-19-18-15)9(14)16-6-8(13)17-7-4-2-1-3-5-7/h7,15H,1-6H2
InChIKeyXRTJFLWXEJYBNB-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.07
Rot. Bonds7

About (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59814218) has the molecular formula C10H14F2O7S and a molecular weight of 316.28 g/mol. Its IUPAC name is (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59814218
Molecular FormulaC10H14F2O7S
Molecular Weight316.28 g/mol
Exact Mass316.04
IUPAC Name(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(COC(=O)C(F)(F)SOOO)OC1CCCCC1
InChIInChI=1S/C10H14F2O7S/c11-10(12,20-19-18-15)9(14)16-6-8(13)17-7-4-2-1-3-5-7/h7,15H,1-6H2
InChIKeyXRTJFLWXEJYBNB-UHFFFAOYSA-N
XLogP2.07
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59814218) is (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C(COC(=O)C(F)(F)SOOO)OC1CCCCC1.
What is the InChIKey of (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is XRTJFLWXEJYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O7S/c11-10(12,20-19-18-15)9(14)16-6-8(13)17-7-4-2-1-3-5-7/h7,15H,1-6H2.
What are the key properties of (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 316.28 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59814218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).