[(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate

C7H11F3O8S — CID 123160789

IUPAC[(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate
SMILESO=C(CO)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11F3O8S/c8-7(9,10)19(16,17)18-6(4(14)2-12)5(15)3(13)1-11/h3,5-6,11-13,15H,1-2H2/t3-,5-,6-/m1/s1
InChIKeyJGSZEIHVJKEEOV-UYFOZJQFSA-N
MW312.22 g/mol
LogP-2.50
Rot. Bonds7

About [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate

[(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate (PubChem CID 123160789) has the molecular formula C7H11F3O8S and a molecular weight of 312.22 g/mol. Its IUPAC name is [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate
PubChem CID123160789
Molecular FormulaC7H11F3O8S
Molecular Weight312.22 g/mol
Exact Mass312.01
IUPAC Name[(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate
SMILESO=C(CO)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H11F3O8S/c8-7(9,10)19(16,17)18-6(4(14)2-12)5(15)3(13)1-11/h3,5-6,11-13,15H,1-2H2/t3-,5-,6-/m1/s1
InChIKeyJGSZEIHVJKEEOV-UYFOZJQFSA-N
XLogP-2.50
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate (CID 123160789) is [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate is O=C(CO)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate?
The InChIKey is JGSZEIHVJKEEOV-UYFOZJQFSA-N. The full InChI is InChI=1S/C7H11F3O8S/c8-7(9,10)19(16,17)18-6(4(14)2-12)5(15)3(13)1-11/h3,5-6,11-13,15H,1-2H2/t3-,5-,6-/m1/s1.
What are the key properties of [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate?
[(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate has a molecular weight of 312.22 g/mol, XLogP of -2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-1,4,5,6-tetrahydroxy-2-oxohexan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 123160789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).