(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate

C36H60F6O5S — CID 23570104

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
SMILESCCOC(C)OC(CC1CC2CC1C(C)C2CCCCCCCCCC(CC)S(=O)(=O)OC1(C)CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H60F6O5S/c1-6-30(48(43,44)47-33(5)22-26-17-18-29(33)19-26)15-13-11-9-8-10-12-14-16-31-24(3)32-21-27(31)20-28(32)23-34(35(37,38)39,36(40,41)42)46-25(4)45-7-2/h24-32H,6-23H2,1-5H3
InChIKeyKFOHNJFIQSMNBE-UHFFFAOYSA-N
MW718.93 g/mol
LogP10.76
Rot. Bonds20

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate (PubChem CID 23570104) has the molecular formula C36H60F6O5S and a molecular weight of 718.93 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
PubChem CID23570104
Molecular FormulaC36H60F6O5S
Molecular Weight718.93 g/mol
Exact Mass718.41
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
SMILESCCOC(C)OC(CC1CC2CC1C(C)C2CCCCCCCCCC(CC)S(=O)(=O)OC1(C)CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H60F6O5S/c1-6-30(48(43,44)47-33(5)22-26-17-18-29(33)19-26)15-13-11-9-8-10-12-14-16-31-24(3)32-21-27(31)20-28(32)23-34(35(37,38)39,36(40,41)42)46-25(4)45-7-2/h24-32H,6-23H2,1-5H3
InChIKeyKFOHNJFIQSMNBE-UHFFFAOYSA-N
XLogP10.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-Bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
CID 20743854
2-Bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
CID 20743864
2-Bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
CID 20743865
1-[5-[3-[3-(1-Ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane
CID 23405395
12-[3-[9-[3-Methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]nonyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride
CID 23530365
1-[3-[3-Methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonyl fluoride
CID 23530368
(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
1-[5-[3-[3-(1-Ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-(trifluoromethyl)bicyclo[2.2.1]heptane
CID 145856342

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate (CID 23570104) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate is CCOC(C)OC(CC1CC2CC1C(C)C2CCCCCCCCCC(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) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
The InChIKey is KFOHNJFIQSMNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60F6O5S/c1-6-30(48(43,44)47-33(5)22-26-17-18-29(33)19-26)15-13-11-9-8-10-12-14-16-31-24(3)32-21-27(31)20-28(32)23-34(35(37,38)39,36(40,41)42)46-25(4)45-7-2/h24-32H,6-23H2,1-5H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate has a molecular weight of 718.93 g/mol, XLogP of 10.76, 20 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) 12-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate is sourced from PubChem (CID 23570104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).