2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol

C23H12F36OS2 — CID 88793446

About 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol

2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol (PubChem CID 88793446) has the molecular formula C23H12F36OS2 and a molecular weight of 1052.41 g/mol. Its IUPAC name is 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol.

Molecular Properties

• Compound Name: 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol
• PubChem CID: 88793446
• Molecular Formula: C23H12F36OS2
• Molecular Weight: 1052.41 g/mol
• Exact Mass: 1051.98
• IUPAC Name: 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol
• SMILES: OCC(CSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)CC(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/C23H12F36OS2/c24-6(1-8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)22(54,55)56)61-4-5(3-60)62-7(25)2-9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(52,53)23(57,58)59/h5-7,60H,1-4H2
• InChIKey: BBIMKUIERUWODZ-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.41
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	1
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 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol?

The IUPAC name of 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol (CID 88793446) is 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol.

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

The canonical SMILES for 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol is OCC(CSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)CC(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 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol?

The InChIKey is BBIMKUIERUWODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F36OS2/c24-6(1-8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)22(54,55)56)61-4-5(3-60)62-7(25)2-9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(52,53)23(57,58)59/h5-7,60H,1-4H2.

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

2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol has a molecular weight of 1052.41 g/mol, XLogP of 13.20, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propan-1-ol is sourced from PubChem (CID 88793446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).