cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

C36H52F12O6S — CID 20743857

IUPACcyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
SMILESCCC(C1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(OO)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C36H52F12O6S/c1-6-26(55(50,51)52-23-10-8-7-9-11-23)28-20-13-22(16-31(33(37,38)39,34(40,41)42)53-30(3,4)5)25(15-20)29(28)27-18(2)24-14-19(27)12-21(24)17-32(54-49,35(43,44)45)36(46,47)48/h18-29,49H,6-17H2,1-5H3
InChIKeyJDTGVVXXRLOFBL-UHFFFAOYSA-N
MW840.85 g/mol
LogP11.05
Rot. Bonds12

About cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (PubChem CID 20743857) has the molecular formula C36H52F12O6S and a molecular weight of 840.85 g/mol. Its IUPAC name is cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
PubChem CID20743857
Molecular FormulaC36H52F12O6S
Molecular Weight840.85 g/mol
Exact Mass840.33
IUPAC Namecyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
SMILESCCC(C1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(OO)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C36H52F12O6S/c1-6-26(55(50,51)52-23-10-8-7-9-11-23)28-20-13-22(16-31(33(37,38)39,34(40,41)42)53-30(3,4)5)25(15-20)29(28)27-18(2)24-14-19(27)12-21(24)17-32(54-49,35(43,44)45)36(46,47)48/h18-29,49H,6-17H2,1-5H3
InChIKeyJDTGVVXXRLOFBL-UHFFFAOYSA-N
XLogP11.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.85
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
The IUPAC name of cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (CID 20743857) is cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.
What is the SMILES notation for cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
The canonical SMILES for cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is CCC(C1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(OO)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
The InChIKey is JDTGVVXXRLOFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52F12O6S/c1-6-26(55(50,51)52-23-10-8-7-9-11-23)28-20-13-22(16-31(33(37,38)39,34(40,41)42)53-30(3,4)5)25(15-20)29(28)27-18(2)24-14-19(27)12-21(24)17-32(54-49,35(43,44)45)36(46,47)48/h18-29,49H,6-17H2,1-5H3.
What are the key properties of cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate has a molecular weight of 840.85 g/mol, XLogP of 11.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroperoxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is sourced from PubChem (CID 20743857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).