[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate

C7H11F3O8S — CID 162537270

IUPAC[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C7H11F3O8S/c8-7(9,10)19(15,16)18-5-3(12)2(1-11)17-6(14)4(5)13/h2-6,11-14H,1H2/t2-,3+,4-,5-,6?/m1/s1
InChIKeyXKCUWGZNTWTOBS-CBPJZXOFSA-N
MW312.22 g/mol
LogP-2.35
Rot. Bonds3

About [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate

[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate (PubChem CID 162537270) has the molecular formula C7H11F3O8S and a molecular weight of 312.22 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
PubChem CID162537270
Molecular FormulaC7H11F3O8S
Molecular Weight312.22 g/mol
Exact Mass312.01
IUPAC Name[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C7H11F3O8S/c8-7(9,10)19(15,16)18-5-3(12)2(1-11)17-6(14)4(5)13/h2-6,11-14H,1H2/t2-,3+,4-,5-,6?/m1/s1
InChIKeyXKCUWGZNTWTOBS-CBPJZXOFSA-N
XLogP-2.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 5-2.35
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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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] trifluoromethanesulfonate
CID 162534364
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] trifluoromethanesulfonate
CID 162534517
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
CID 10430079
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 22880301
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 102594811
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate (CID 162537270) is [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate is O=S(=O)(O[C@@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O)C(F)(F)F.
What is the InChIKey of [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate?
The InChIKey is XKCUWGZNTWTOBS-CBPJZXOFSA-N. The full InChI is InChI=1S/C7H11F3O8S/c8-7(9,10)19(15,16)18-5-3(12)2(1-11)17-6(14)4(5)13/h2-6,11-14H,1H2/t2-,3+,4-,5-,6?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate?
[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate has a molecular weight of 312.22 g/mol, XLogP of -2.35, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162537270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).