(2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate

C56H90F12O5S — CID 23570100

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
SMILESCCC(CCCCCCCCCC1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2
InChIInChI=1S/C56H90F12O5S/c1-7-43(74(70,71)73-50(6)33-37-26-27-42(50)28-37)22-18-14-10-8-12-16-20-24-45-39-30-41(35-52(55(63,64)65,56(66,67)68)72-49(3,4)5)48(32-39)46(45)25-21-17-13-9-11-15-19-23-44-36(2)47-31-38(44)29-40(47)34-51(69,53(57,58)59)54(60,61)62/h36-48,69H,7-35H2,1-6H3
InChIKeyFDGXAKAKHLOWHL-UHFFFAOYSA-N
MW1103.37 g/mol
LogP17.82
Rot. Bonds29

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate (PubChem CID 23570100) has the molecular formula C56H90F12O5S and a molecular weight of 1103.37 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
PubChem CID23570100
Molecular FormulaC56H90F12O5S
Molecular Weight1103.37 g/mol
Exact Mass1102.63
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
SMILESCCC(CCCCCCCCCC1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2
InChIInChI=1S/C56H90F12O5S/c1-7-43(74(70,71)73-50(6)33-37-26-27-42(50)28-37)22-18-14-10-8-12-16-20-24-45-39-30-41(35-52(55(63,64)65,56(66,67)68)72-49(3,4)5)48(32-39)46(45)25-21-17-13-9-11-15-19-23-44-36(2)47-31-38(44)29-40(47)34-51(69,53(57,58)59)54(60,61)62/h36-48,69H,7-35H2,1-6H3
InChIKeyFDGXAKAKHLOWHL-UHFFFAOYSA-N
XLogP17.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.37
LogP ≤ 517.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate (CID 23570100) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate is CCC(CCCCCCCCCC1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
The InChIKey is FDGXAKAKHLOWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90F12O5S/c1-7-43(74(70,71)73-50(6)33-37-26-27-42(50)28-37)22-18-14-10-8-12-16-20-24-45-39-30-41(35-52(55(63,64)65,56(66,67)68)72-49(3,4)5)48(32-39)46(45)25-21-17-13-9-11-15-19-23-44-36(2)47-31-38(44)29-40(47)34-51(69,53(57,58)59)54(60,61)62/h36-48,69H,7-35H2,1-6H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate has a molecular weight of 1103.37 g/mol, XLogP of 17.82, 29 rotatable bonds, 1 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-[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-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate is sourced from PubChem (CID 23570100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).