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

C24H14F36OS2 — CID 88797702

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

3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol (PubChem CID 88797702) has the molecular formula C24H14F36OS2 and a molecular weight of 1066.44 g/mol. Its IUPAC name is 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol.

Molecular Properties

• Compound Name: 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
• PubChem CID: 88797702
• Molecular Formula: C24H14F36OS2
• Molecular Weight: 1066.44 g/mol
• Exact Mass: 1065.99
• IUPAC Name: 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
• SMILES: OCCC(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/C24H14F36OS2/c25-7(3-9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)57)62-5-6(1-2-61)63-8(26)4-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(58,59)60/h6-8,61H,1-5H2
• InChIKey: IIPYCDCBKTVWKB-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.44
LogP ≤ 5	13.59
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 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol?

The IUPAC name of 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol (CID 88797702) is 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol.

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

The canonical SMILES for 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol is OCCC(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 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol?

The InChIKey is IIPYCDCBKTVWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F36OS2/c25-7(3-9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(55,56)57)62-5-6(1-2-61)63-8(26)4-10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(58,59)60/h6-8,61H,1-5H2.

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

3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol has a molecular weight of 1066.44 g/mol, XLogP of 13.59, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol is sourced from PubChem (CID 88797702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).