1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene

C18H13F17OS — CID 54588099

About 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene (PubChem CID 54588099) has the molecular formula C18H13F17OS and a molecular weight of 601.33 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene.

Molecular Properties

• Compound Name: 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene
• PubChem CID: 54588099
• Molecular Formula: C18H13F17OS
• Molecular Weight: 601.33 g/mol
• Exact Mass: 601.04
• IUPAC Name: 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene
• SMILES: [13CH3]Sc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C18H13F17OS/c1-37-10-5-3-9(4-6-10)36-8-2-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,2,7-8H2,1H3/i1+1
• InChIKey: UVHPZUYRVQAIOL-OUBTZVSYSA-N
• XLogP: 8.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.33
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene?

The IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene (CID 54588099) is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene.

What is the SMILES notation for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene?

The canonical SMILES for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene is [13CH3]Sc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene?

The InChIKey is UVHPZUYRVQAIOL-OUBTZVSYSA-N. The full InChI is InChI=1S/C18H13F17OS/c1-37-10-5-3-9(4-6-10)36-8-2-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,2,7-8H2,1H3/i1+1.

What are the key properties of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene?

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene has a molecular weight of 601.33 g/mol, XLogP of 8.58, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene is sourced from PubChem (CID 54588099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).