[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C9H14F2O6S — CID 58937250

IUPAC[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OCC1(CO)CCCC1)C(F)(F)SOOO
InChIInChI=1S/C9H14F2O6S/c10-9(11,18-17-16-14)7(13)15-6-8(5-12)3-1-2-4-8/h12,14H,1-6H2
InChIKeyXMJNFMRIZOPICP-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.74
Rot. Bonds7

About [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 58937250) has the molecular formula C9H14F2O6S and a molecular weight of 288.27 g/mol. Its IUPAC name is [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID58937250
Molecular FormulaC9H14F2O6S
Molecular Weight288.27 g/mol
Exact Mass288.05
IUPAC Name[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OCC1(CO)CCCC1)C(F)(F)SOOO
InChIInChI=1S/C9H14F2O6S/c10-9(11,18-17-16-14)7(13)15-6-8(5-12)3-1-2-4-8/h12,14H,1-6H2
InChIKeyXMJNFMRIZOPICP-UHFFFAOYSA-N
XLogP1.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

[1-(hydroxymethyl)cyclobutyl]methyl 2,2-difluoropropanoate
CID 59602505
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814218
[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58870521
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140513493
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 59814208
[1-(hydroxymethyl)cyclohexyl]methyl 2-ethylbutanoate
CID 151792785
[1-(2,2,2-trifluoroethyl)cyclopentyl]methanol
CID 131010290
tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate
CID 70385774
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 58937250) is [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C(OCC1(CO)CCCC1)C(F)(F)SOOO.
What is the InChIKey of [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is XMJNFMRIZOPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O6S/c10-9(11,18-17-16-14)7(13)15-6-8(5-12)3-1-2-4-8/h12,14H,1-6H2.
What are the key properties of [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 288.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 58937250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).