2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C18H17ClF20O4S — CID 175187693

About 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 175187693) has the molecular formula C18H17ClF20O4S and a molecular weight of 744.81 g/mol. Its IUPAC name is 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 175187693
• Molecular Formula: C18H17ClF20O4S
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.02
• IUPAC Name: 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: CCCCCCCC(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C18H17ClF20O4S/c1-2-3-4-5-6-7-8(20)9(19,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)43-17(36,37)18(38,39)44(40,41)42/h8H,2-7H2,1H3,(H,40,41,42)
• InChIKey: PBGSKBJVSKUEEF-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 175187693) is 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is CCCCCCCC(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is PBGSKBJVSKUEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF20O4S/c1-2-3-4-5-6-7-8(20)9(19,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)43-17(36,37)18(38,39)44(40,41)42/h8H,2-7H2,1H3,(H,40,41,42).

What are the key properties of 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 744.81 g/mol, XLogP of 9.08, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 175187693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).