1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane

C12H5F21S — CID 126510375

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane (PubChem CID 126510375) has the molecular formula C12H5F21S and a molecular weight of 580.20 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane.

Molecular Properties

• Compound Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane
• PubChem CID: 126510375
• Molecular Formula: C12H5F21S
• Molecular Weight: 580.20 g/mol
• Exact Mass: 579.98
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane
• SMILES: CSCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H5F21S/c1-34-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H2,1H3
• InChIKey: SNTXBXUDFHVXIY-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.20
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane?

The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane (CID 126510375) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane.

What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane?

The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane is CSCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane?

The InChIKey is SNTXBXUDFHVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F21S/c1-34-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H2,1H3.

What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane?

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane has a molecular weight of 580.20 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane is sourced from PubChem (CID 126510375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).