3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate

C12H17F4O5S- — CID 58870858

IUPAC3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
SMILESO=C(OCCCC1CCCCC1)C(F)(SOO[O-])C(F)(F)F
InChIInChI=1S/C12H18F4O5S/c13-11(12(14,15)16,22-21-20-18)10(17)19-8-4-7-9-5-2-1-3-6-9/h9,18H,1-8H2/p-1
InChIKeyPFRKTVUVMDPHEL-UHFFFAOYSA-M
MW349.32 g/mol
LogP2.99
Rot. Bonds8

About 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate

3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate (PubChem CID 58870858) has the molecular formula C12H17F4O5S- and a molecular weight of 349.32 g/mol. Its IUPAC name is 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate.

Molecular Properties

Compound Name3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
PubChem CID58870858
Molecular FormulaC12H17F4O5S-
Molecular Weight349.32 g/mol
Exact Mass349.07
IUPAC Name3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
SMILESO=C(OCCCC1CCCCC1)C(F)(SOO[O-])C(F)(F)F
InChIInChI=1S/C12H18F4O5S/c13-11(12(14,15)16,22-21-20-18)10(17)19-8-4-7-9-5-2-1-3-6-9/h9,18H,1-8H2/p-1
InChIKeyPFRKTVUVMDPHEL-UHFFFAOYSA-M
XLogP2.99
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(2-ethoxy-2-oxoethyl) 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59602062
4-(2-cyclohexylethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164747567
sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870513
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
CID 140513492
2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
CID 23393558
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
2-cyclohexylethyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951802
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 59814208
2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
CID 23393580
[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 58870541
3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122278

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The IUPAC name of 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate (CID 58870858) is 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate.
What is the SMILES notation for 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The canonical SMILES for 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate is O=C(OCCCC1CCCCC1)C(F)(SOO[O-])C(F)(F)F.
What is the InChIKey of 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The InChIKey is PFRKTVUVMDPHEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F4O5S/c13-11(12(14,15)16,22-21-20-18)10(17)19-8-4-7-9-5-2-1-3-6-9/h9,18H,1-8H2/p-1.
What are the key properties of 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate has a molecular weight of 349.32 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate is sourced from PubChem (CID 58870858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).