12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride

C26H43F7O4S — CID 23530367

About 12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride

12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride (PubChem CID 23530367) has the molecular formula C26H43F7O4S and a molecular weight of 584.68 g/mol. Its IUPAC name is 12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride
• PubChem CID: 23530367
• Molecular Formula: C26H43F7O4S
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.28
• IUPAC Name: 12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride
• SMILES: CCC(CCCCCCCCCC1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)F
• InChI: InChI=1S/C26H43F7O4S/c1-4-21(38(33,34)35)12-10-8-6-5-7-9-11-13-22-18(2)23-15-19(22)14-20(23)16-24(25(27,28)29,26(30,31)32)37-17-36-3/h18-23H,4-17H2,1-3H3
• InChIKey: XIHRFJZKJYLYFF-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride (CID 23530367) is 12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride.

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

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

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

The InChIKey is XIHRFJZKJYLYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F7O4S/c1-4-21(38(33,34)35)12-10-8-6-5-7-9-11-13-22-18(2)23-15-19(22)14-20(23)16-24(25(27,28)29,26(30,31)32)37-17-36-3/h18-23H,4-17H2,1-3H3.

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

12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride has a molecular weight of 584.68 g/mol, XLogP of 8.36, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]dodecane-3-sulfonyl fluoride is sourced from PubChem (CID 23530367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).