6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol

C20H16F26S — CID 56590157

About 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol (PubChem CID 56590157) has the molecular formula C20H16F26S and a molecular weight of 782.36 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol.

Molecular Properties

• Compound Name: 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol
• PubChem CID: 56590157
• Molecular Formula: C20H16F26S
• Molecular Weight: 782.36 g/mol
• Exact Mass: 782.06
• IUPAC Name: 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CS)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H16F26S/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)5-1-3-8(7-47)4-2-6-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h8,47H,1-7H2
• InChIKey: VSPAXWNCODBTBO-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.36
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol?

The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol (CID 56590157) is 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol.

What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol?

The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCC(CS)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol?

The InChIKey is VSPAXWNCODBTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F26S/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)5-1-3-8(7-47)4-2-6-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h8,47H,1-7H2.

What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol?

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol has a molecular weight of 782.36 g/mol, XLogP of 11.35, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)undecane-1-thiol is sourced from PubChem (CID 56590157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).