1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid

C21H26F8O14S — CID 89140566

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid (PubChem CID 89140566) has the molecular formula C21H26F8O14S and a molecular weight of 686.48 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid
• PubChem CID: 89140566
• Molecular Formula: C21H26F8O14S
• Molecular Weight: 686.48 g/mol
• Exact Mass: 686.09
• IUPAC Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid
• SMILES: CC(=O)OCC1O[C@@H](OCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H26F8O14S/c1-9(30)38-8-13-14(39-10(2)31)15(40-11(3)32)16(41-12(4)33)17(42-13)37-7-5-6-18(22,23)19(24,25)43-20(26,27)21(28,29)44(34,35)36/h13-17H,5-8H2,1-4H3,(H,34,35,36)/t13?,14-,15-,16?,17-/m1/s1
• InChIKey: GDYAOCYUSJOMBO-VYKNEJCXSA-N
• XLogP: 2.18
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.48
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid (CID 89140566) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid is CC(=O)OCC1O[C@@H](OCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid?

The InChIKey is GDYAOCYUSJOMBO-VYKNEJCXSA-N. The full InChI is InChI=1S/C21H26F8O14S/c1-9(30)38-8-13-14(39-10(2)31)15(40-11(3)32)16(41-12(4)33)17(42-13)37-7-5-6-18(22,23)19(24,25)43-20(26,27)21(28,29)44(34,35)36/h13-17H,5-8H2,1-4H3,(H,34,35,36)/t13?,14-,15-,16?,17-/m1/s1.

What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid?

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid has a molecular weight of 686.48 g/mol, XLogP of 2.18, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentoxy]ethanesulfonic acid is sourced from PubChem (CID 89140566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).