2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid

C9HF21O2S — CID 139594321

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid (PubChem CID 139594321) has the molecular formula C9HF21O2S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid
• PubChem CID: 139594321
• Molecular Formula: C9HF21O2S
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.94
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid
• SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
• InChI: InChI=1S/C9HF21O2S/c10-2(11,1(31)32)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)33(26,27,28,29)30/h(H,31,32)
• InChIKey: BFUDGDVNRICWJX-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid (CID 139594321) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid?

The InChIKey is BFUDGDVNRICWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF21O2S/c10-2(11,1(31)32)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)33(26,27,28,29)30/h(H,31,32).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid has a molecular weight of 572.13 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid is sourced from PubChem (CID 139594321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).