2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane

C25H8F42OS2 — CID 19905808

About 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane

2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane (PubChem CID 19905808) has the molecular formula C25H8F42OS2 and a molecular weight of 1186.39 g/mol. Its IUPAC name is 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane.

Molecular Properties

• Compound Name: 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane
• PubChem CID: 19905808
• Molecular Formula: C25H8F42OS2
• Molecular Weight: 1186.39 g/mol
• Exact Mass: 1185.93
• IUPAC Name: 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane
• SMILES: FC(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)SCC1(CSC(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)CCO1
• InChI: InChI=1S/C25H8F42OS2/c26-6(27,10(34,35)14(42,43)18(50,51)22(58,59)60)8(30,31)12(38,39)16(46,47)20(54,55)24(64,65)69-3-5(1-2-68-5)4-70-25(66,67)21(56,57)17(48,49)13(40,41)9(32,33)7(28,29)11(36,37)15(44,45)19(52,53)23(61,62)63/h1-4H2
• InChIKey: XIRXLGQZRDLICU-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.39
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane?

The IUPAC name of 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane (CID 19905808) is 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane.

What is the SMILES notation for 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane?

The canonical SMILES for 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane is FC(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)SCC1(CSC(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)CCO1.

What is the InChIKey of 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane?

The InChIKey is XIRXLGQZRDLICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H8F42OS2/c26-6(27,10(34,35)14(42,43)18(50,51)22(58,59)60)8(30,31)12(38,39)16(46,47)20(54,55)24(64,65)69-3-5(1-2-68-5)4-70-25(66,67)21(56,57)17(48,49)13(40,41)9(32,33)7(28,29)11(36,37)15(44,45)19(52,53)23(61,62)63/h1-4H2.

What are the key properties of 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane?

2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane has a molecular weight of 1186.39 g/mol, XLogP of 15.09, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane is sourced from PubChem (CID 19905808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).