(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

C27H42F6O5S — CID 23570112

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
SMILESCCOC(C)OC(CC1CC2CC1C(C)C2C(CC)S(=O)(=O)OC1(C)CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H42F6O5S/c1-6-22(39(34,35)38-24(5)13-17-8-9-20(24)10-17)23-15(3)21-12-18(23)11-19(21)14-25(26(28,29)30,27(31,32)33)37-16(4)36-7-2/h15-23H,6-14H2,1-5H3
InChIKeyJQWUODPKULMUBZ-UHFFFAOYSA-N
MW592.68 g/mol
LogP7.25
Rot. Bonds11

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (PubChem CID 23570112) has the molecular formula C27H42F6O5S and a molecular weight of 592.68 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
PubChem CID23570112
Molecular FormulaC27H42F6O5S
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
SMILESCCOC(C)OC(CC1CC2CC1C(C)C2C(CC)S(=O)(=O)OC1(C)CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H42F6O5S/c1-6-22(39(34,35)38-24(5)13-17-8-9-20(24)10-17)23-15(3)21-12-18(23)11-19(21)14-25(26(28,29)30,27(31,32)33)37-16(4)36-7-2/h15-23H,6-14H2,1-5H3
InChIKeyJQWUODPKULMUBZ-UHFFFAOYSA-N
XLogP7.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undec-4-ene
CID 22281045
9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20771666
2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
CID 89448612
[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyphosphane
CID 22887496
tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane;2-[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane
CID 90777102
2,3-dimethyl-5-(3,3,3-trifluoro-2-methyl-2-propan-2-yloxypropyl)bicyclo[2.2.1]heptane
CID 58205815
3-(6-butan-2-yl-5-tert-butyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 123318411
1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91598857
2-(2,2-difluoro-2-methylsulfonylethyl)-2-methylbicyclo[2.2.1]heptane
CID 71213686
2-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-fluorobicyclo[2.2.1]heptane
CID 58205796
(2R)-2-butan-2-yl-2-methylbicyclo[2.2.1]heptane
CID 59033980
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (CID 23570112) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is CCOC(C)OC(CC1CC2CC1C(C)C2C(CC)S(=O)(=O)OC1(C)CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
The InChIKey is JQWUODPKULMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F6O5S/c1-6-22(39(34,35)38-24(5)13-17-8-9-20(24)10-17)23-15(3)21-12-18(23)11-19(21)14-25(26(28,29)30,27(31,32)33)37-16(4)36-7-2/h15-23H,6-14H2,1-5H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate has a molecular weight of 592.68 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is sourced from PubChem (CID 23570112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).