sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C10H15F2NaO6S — CID 58870543

IUPACsodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC1CCC(CO)CC1)C(F)(F)SOO[O-].[Na+]
InChIInChI=1S/C10H16F2O6S.Na/c11-10(12,19-18-17-15)9(14)16-6-8-3-1-7(5-13)2-4-8;/h7-8,13,15H,1-6H2;/q;+1/p-1
InChIKeyXIYZQAPITQJDOR-UHFFFAOYSA-M
MW324.28 g/mol
LogP-2.20
Rot. Bonds7

About sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 58870543) has the molecular formula C10H15F2NaO6S and a molecular weight of 324.28 g/mol. Its IUPAC name is sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Namesodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID58870543
Molecular FormulaC10H15F2NaO6S
Molecular Weight324.28 g/mol
Exact Mass324.05
IUPAC Namesodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC1CCC(CO)CC1)C(F)(F)SOO[O-].[Na+]
InChIInChI=1S/C10H16F2O6S.Na/c11-10(12,19-18-17-15)9(14)16-6-8-3-1-7(5-13)2-4-8;/h7-8,13,15H,1-6H2;/q;+1/p-1
InChIKeyXIYZQAPITQJDOR-UHFFFAOYSA-M
XLogP-2.20
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
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

[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 58870541
ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)
CID 158336630
sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870513
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
sodium 2-cyanoethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870511
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623444
[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate
CID 118444005
(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59349960
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89322155
3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 58870858

Frequently Asked Questions

What is the IUPAC name of sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 58870543) is sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OCC1CCC(CO)CC1)C(F)(F)SOO[O-].[Na+].
What is the InChIKey of sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is XIYZQAPITQJDOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16F2O6S.Na/c11-10(12,19-18-17-15)9(14)16-6-8-3-1-7(5-13)2-4-8;/h7-8,13,15H,1-6H2;/q;+1/p-1.
What are the key properties of sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 324.28 g/mol, XLogP of -2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 58870543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).