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

C13H18O8S — CID 15714967

IUPAC[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O8S/c1-19-13-12(11(16)10(15)9(7-14)20-13)21-22(17,18)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyDVSHVLIKWWQVFE-LBELIVKGSA-N
MW334.35 g/mol
LogP-1.15
Rot. Bonds5

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

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate (PubChem CID 15714967) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
PubChem CID15714967
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O8S/c1-19-13-12(11(16)10(15)9(7-14)20-13)21-22(17,18)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyDVSHVLIKWWQVFE-LBELIVKGSA-N
XLogP-1.15
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-5,6-dimethoxyoxane-3,4-diol
CID 11117256
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 71485693
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(3S,4S,5R)-5-aminooxy-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 67771232
[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 165342375
5-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 175827969
[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2S,4R,5S)-2-[(2R,3S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89449179

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate (CID 15714967) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate?
The InChIKey is DVSHVLIKWWQVFE-LBELIVKGSA-N. The full InChI is InChI=1S/C13H18O8S/c1-19-13-12(11(16)10(15)9(7-14)20-13)21-22(17,18)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate?
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate has a molecular weight of 334.35 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate is sourced from PubChem (CID 15714967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).