2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C14HClF28O4S — CID 139596342

About 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 139596342) has the molecular formula C14HClF28O4S and a molecular weight of 832.62 g/mol. Its IUPAC name is 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 139596342
• Molecular Formula: C14HClF28O4S
• Molecular Weight: 832.62 g/mol
• Exact Mass: 831.88
• IUPAC Name: 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
• InChI: InChI=1S/C14HClF28O4S/c15-11(36,37)9(32,33)7(28,29)5(24,25)3(20,21)1(16,17)2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(38,39)47-13(40,41)14(42,43)48(44,45)46/h(H,44,45,46)
• InChIKey: NXUVKNKDXJQOLG-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.62
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 139596342) is 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.

What is the InChIKey of 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is NXUVKNKDXJQOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HClF28O4S/c15-11(36,37)9(32,33)7(28,29)5(24,25)3(20,21)1(16,17)2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(38,39)47-13(40,41)14(42,43)48(44,45)46/h(H,44,45,46).

What are the key properties of 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?

2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 832.62 g/mol, XLogP of 8.85, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 139596342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).