[(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid

C16H20F6O15S2 — CID 162197672

About [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid

[(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid (PubChem CID 162197672) has the molecular formula C16H20F6O15S2 and a molecular weight of 630.44 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid
• PubChem CID: 162197672
• Molecular Formula: C16H20F6O15S2
• Molecular Weight: 630.44 g/mol
• Exact Mass: 630.01
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C15H19F3O12S.CHF3O3S/c1-6(19)25-5-10-11(26-7(2)20)12(27-8(3)21)13(14(29-10)28-9(4)22)30-31(23,24)15(16,17)18;2-1(3,4)8(5,6)7/h10-14H,5H2,1-4H3;(H,5,6,7)/t10-,11-,12+,13+,14-;/m1./s1
• InChIKey: ZRDXSGSEIASFQY-RDTZALLJSA-N
• XLogP: 0.33
• TPSA: 212.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.44
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid (CID 162197672) is [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid?

The InChIKey is ZRDXSGSEIASFQY-RDTZALLJSA-N. The full InChI is InChI=1S/C15H19F3O12S.CHF3O3S/c1-6(19)25-5-10-11(26-7(2)20)12(27-8(3)21)13(14(29-10)28-9(4)22)30-31(23,24)15(16,17)18;2-1(3,4)8(5,6)7/h10-14H,5H2,1-4H3;(H,5,6,7)/t10-,11-,12+,13+,14-;/m1./s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid?

[(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid has a molecular weight of 630.44 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid is sourced from PubChem (CID 162197672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).