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

C32H52F6O4S — CID 23570097

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
SMILESCCC(CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2
InChIInChI=1S/C32H52F6O4S/c1-4-26(43(40,41)42-29(3)19-22-14-15-25(29)16-22)12-10-8-6-5-7-9-11-13-27-21(2)28-18-23(27)17-24(28)20-30(39,31(33,34)35)32(36,37)38/h21-28,39H,4-20H2,1-3H3
InChIKeyABFPADBXIHPJOD-UHFFFAOYSA-N
MW646.82 g/mol
LogP9.36
Rot. Bonds16

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

(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate (PubChem CID 23570097) has the molecular formula C32H52F6O4S and a molecular weight of 646.82 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-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-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
PubChem CID23570097
Molecular FormulaC32H52F6O4S
Molecular Weight646.82 g/mol
Exact Mass646.35
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate
SMILESCCC(CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2
InChIInChI=1S/C32H52F6O4S/c1-4-26(43(40,41)42-29(3)19-22-14-15-25(29)16-22)12-10-8-6-5-7-9-11-13-27-21(2)28-18-23(27)17-24(28)20-30(39,31(33,34)35)32(36,37)38/h21-28,39H,4-20H2,1-3H3
InChIKeyABFPADBXIHPJOD-UHFFFAOYSA-N
XLogP9.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-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-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate (CID 23570097) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-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-methyl-5-[3,3,3-trifluoro-2-hydroxy-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-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate is CCC(CCCCCCCCCC1C2CC(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-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
The InChIKey is ABFPADBXIHPJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52F6O4S/c1-4-26(43(40,41)42-29(3)19-22-14-15-25(29)16-22)12-10-8-6-5-7-9-11-13-27-21(2)28-18-23(27)17-24(28)20-30(39,31(33,34)35)32(36,37)38/h21-28,39H,4-20H2,1-3H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate has a molecular weight of 646.82 g/mol, XLogP of 9.36, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonate is sourced from PubChem (CID 23570097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).