[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate

C8H12F3NO9S — CID 90352174

IUPAC[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate
SMILESO=C(NC1C(O)OC(COS(=O)(=O)O)[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H12F3NO9S/c9-8(10,11)7(16)12-3-5(14)4(13)2(21-6(3)15)1-20-22(17,18)19/h2-6,13-15H,1H2,(H,12,16)(H,17,18,19)/t2?,3?,4-,5-,6?/m1/s1
InChIKeyPKHHLSIDESMIKP-BKAHITNQSA-N
MW355.24 g/mol
LogP-2.71
Rot. Bonds4

About [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate

[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 90352174) has the molecular formula C8H12F3NO9S and a molecular weight of 355.24 g/mol. Its IUPAC name is [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate
PubChem CID90352174
Molecular FormulaC8H12F3NO9S
Molecular Weight355.24 g/mol
Exact Mass355.02
IUPAC Name[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate
SMILESO=C(NC1C(O)OC(COS(=O)(=O)O)[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H12F3NO9S/c9-8(10,11)7(16)12-3-5(14)4(13)2(21-6(3)15)1-20-22(17,18)19/h2-6,13-15H,1H2,(H,12,16)(H,17,18,19)/t2?,3?,4-,5-,6?/m1/s1
InChIKeyPKHHLSIDESMIKP-BKAHITNQSA-N
XLogP-2.71
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate with MolForge

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Related Compounds

2,2,2-trifluoro-N-[(4R,5S)-2,4,5-trihydroxy-6-(trioxidanylmethyl)oxan-3-yl]acetamide
CID 90352182
2,2,2-trifluoro-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(oxidoperoxymethyl)oxan-3-yl]acetamide
CID 140650415
2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 172641852
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126
(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 135254485
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
CID 71434014
N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 171126171
2,2,2-trifluoro-N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 51055827
[(2R,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 154824113
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 11238652
sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 159005626
[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 10865881

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate (CID 90352174) is [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate is O=C(NC1C(O)OC(COS(=O)(=O)O)[C@@H](O)[C@@H]1O)C(F)(F)F.
What is the InChIKey of [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate?
The InChIKey is PKHHLSIDESMIKP-BKAHITNQSA-N. The full InChI is InChI=1S/C8H12F3NO9S/c9-8(10,11)7(16)12-3-5(14)4(13)2(21-6(3)15)1-20-22(17,18)19/h2-6,13-15H,1H2,(H,12,16)(H,17,18,19)/t2?,3?,4-,5-,6?/m1/s1.
What are the key properties of [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate?
[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 355.24 g/mol, XLogP of -2.71, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 90352174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).