[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate

C15H16F6O8S — CID 71485693

IUPAC[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1O
InChIInChI=1S/C15H16F6O8S/c1-27-13-11(24)12(10(23)9(5-22)28-13)29-30(25,26)8-3-6(14(16,17)18)2-7(4-8)15(19,20)21/h2-4,9-13,22-24H,5H2,1H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeyILLYZHHJBBIOQK-RXGFPQBGSA-N
MW470.34 g/mol
LogP0.88
Rot. Bonds5

About [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate

[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 71485693) has the molecular formula C15H16F6O8S and a molecular weight of 470.34 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID71485693
Molecular FormulaC15H16F6O8S
Molecular Weight470.34 g/mol
Exact Mass470.05
IUPAC Name[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1O
InChIInChI=1S/C15H16F6O8S/c1-27-13-11(24)12(10(23)9(5-22)28-13)29-30(25,26)8-3-6(14(16,17)18)2-7(4-8)15(19,20)21/h2-4,9-13,22-24H,5H2,1H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeyILLYZHHJBBIOQK-RXGFPQBGSA-N
XLogP0.88
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
CID 15714967
[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 165342375
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2R,3S,4S,5R,6S)-4-(2-aminoethoxy)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 67674380
(2R,3R,4S,5R)-4-(18F)fluoro-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 15949243
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-trimethoxyoxan-3-ol
CID 54407177
(3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-trimethoxyoxan-3-ol
CID 11608251
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
CID 162537270

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 71485693) is [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is ILLYZHHJBBIOQK-RXGFPQBGSA-N. The full InChI is InChI=1S/C15H16F6O8S/c1-27-13-11(24)12(10(23)9(5-22)28-13)29-30(25,26)8-3-6(14(16,17)18)2-7(4-8)15(19,20)21/h2-4,9-13,22-24H,5H2,1H3/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 470.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71485693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).