[(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate

C21H27F8NO13S — CID 87527832

About [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate

[(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate (PubChem CID 87527832) has the molecular formula C21H27F8NO13S and a molecular weight of 685.49 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate
• PubChem CID: 87527832
• Molecular Formula: C21H27F8NO13S
• Molecular Weight: 685.49 g/mol
• Exact Mass: 685.11
• IUPAC Name: [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(N)(=O)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H27F8NO13S/c1-9(31)38-8-13-14(39-10(2)32)15(40-11(3)33)16(41-12(4)34)17(42-13)37-7-5-6-18(22,23)19(24,25)43-20(26,27)21(28,29)44(30,35)36/h13-17H,5-8H2,1-4H3,(H2,30,35,36)/t13?,14-,15+,16?,17-/m1/s1
• InChIKey: FAAZTDLDQXHUCD-QFDKOSDTSA-N
• XLogP: 1.59
• TPSA: 193.05 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	685.49
LogP ≤ 5	1.59
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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate (CID 87527832) is [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(N)(=O)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate?

The InChIKey is FAAZTDLDQXHUCD-QFDKOSDTSA-N. The full InChI is InChI=1S/C21H27F8NO13S/c1-9(31)38-8-13-14(39-10(2)32)15(40-11(3)33)16(41-12(4)34)17(42-13)37-7-5-6-18(22,23)19(24,25)43-20(26,27)21(28,29)44(30,35)36/h13-17H,5-8H2,1-4H3,(H2,30,35,36)/t13?,14-,15+,16?,17-/m1/s1.

What are the key properties of [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate?

[(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate has a molecular weight of 685.49 g/mol, XLogP of 1.59, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,4,5-triacetyloxy-6-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-sulfamoylethoxy)pentoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87527832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).