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

C24H40F6O4S — CID 23570101

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

12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid (PubChem CID 23570101) has the molecular formula C24H40F6O4S and a molecular weight of 538.64 g/mol. Its IUPAC name is 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid.

Molecular Properties

• Compound Name: 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid
• PubChem CID: 23570101
• Molecular Formula: C24H40F6O4S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.26
• IUPAC Name: 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid
• SMILES: CCC(CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)O
• InChI: InChI=1S/C24H40F6O4S/c1-3-19(35(32,33)34)11-9-7-5-4-6-8-10-12-20-16(2)21-14-17(20)13-18(21)15-22(31,23(25,26)27)24(28,29)30/h16-21,31H,3-15H2,1-2H3,(H,32,33,34)
• InChIKey: VUPRZDDRXZPVRU-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid?

The IUPAC name of 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid (CID 23570101) is 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid.

What is the SMILES notation for 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid?

The canonical SMILES for 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid is CCC(CCCCCCCCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)O.

What is the InChIKey of 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid?

The InChIKey is VUPRZDDRXZPVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F6O4S/c1-3-19(35(32,33)34)11-9-7-5-4-6-8-10-12-20-16(2)21-14-17(20)13-18(21)15-22(31,23(25,26)27)24(28,29)30/h16-21,31H,3-15H2,1-2H3,(H,32,33,34).

What are the key properties of 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid?

12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid has a molecular weight of 538.64 g/mol, XLogP of 7.32, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonic acid is sourced from PubChem (CID 23570101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).