[1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate

C15H21F5O6S — CID 58021732

IUPAC[1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC1CC2CC1CC2C(=O)OC(C(F)(F)F)C(F)(F)SOOO
InChIInChI=1S/C15H21F5O6S/c1-13(2,3)24-10-6-7-4-8(10)5-9(7)11(21)23-12(14(16,17)18)15(19,20)27-26-25-22/h7-10,12,22H,4-6H2,1-3H3
InChIKeyVGKSOGVGWGTPEA-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.35
Rot. Bonds7

About [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate

[1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58021732) has the molecular formula C15H21F5O6S and a molecular weight of 424.38 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58021732
Molecular FormulaC15H21F5O6S
Molecular Weight424.38 g/mol
Exact Mass424.10
IUPAC Name[1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC1CC2CC1CC2C(=O)OC(C(F)(F)F)C(F)(F)SOOO
InChIInChI=1S/C15H21F5O6S/c1-13(2,3)24-10-6-7-4-8(10)5-9(7)11(21)23-12(14(16,17)18)15(19,20)27-26-25-22/h7-10,12,22H,4-6H2,1-3H3
InChIKeyVGKSOGVGWGTPEA-UHFFFAOYSA-N
XLogP4.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.35
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'}

Analyze [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58881576
1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 71263581
[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 58021748
2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane
CID 89137075
1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
CID 58445680
1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
CID 89072490
1,1,1,3,3,3-hexafluoropropan-2-yl 8-hydroxy-3-oxo-2-oxabicyclo[3.2.1]octane-7-carboxylate
CID 88578916
cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
CID 91650351
cis-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
CID 99708705
ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate
CID 91376261
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate (CID 58021732) is [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC1CC2CC1CC2C(=O)OC(C(F)(F)F)C(F)(F)SOOO.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VGKSOGVGWGTPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F5O6S/c1-13(2,3)24-10-6-7-4-8(10)5-9(7)11(21)23-12(14(16,17)18)15(19,20)27-26-25-22/h7-10,12,22H,4-6H2,1-3H3.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate?
[1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58021732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).