3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane

C13H7F21S2 — CID 126510344

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane (PubChem CID 126510344) has the molecular formula C13H7F21S2 and a molecular weight of 626.29 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane
• PubChem CID: 126510344
• Molecular Formula: C13H7F21S2
• Molecular Weight: 626.29 g/mol
• Exact Mass: 625.97
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane
• SMILES: CS(=S)CCC(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/C13H7F21S2/c1-36(35)3-2-4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h2-3H2,1H3
• InChIKey: QOPIHMXRZJLCMA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.29
LogP ≤ 5	7.37
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane (CID 126510344) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane is CS(=S)CCC(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane?

The InChIKey is QOPIHMXRZJLCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F21S2/c1-36(35)3-2-4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h2-3H2,1H3.

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane?

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane has a molecular weight of 626.29 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane is sourced from PubChem (CID 126510344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).