[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid

C7H14O8S — CID 127048443

IUPAC[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid
SMILESCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyUZKGZRGNYURGOF-XUUWZHRGSA-N
MW258.25 g/mol
LogP-2.67
Rot. Bonds3

About [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid (PubChem CID 127048443) has the molecular formula C7H14O8S and a molecular weight of 258.25 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid
PubChem CID127048443
Molecular FormulaC7H14O8S
Molecular Weight258.25 g/mol
Exact Mass258.04
IUPAC Name[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid
SMILESCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyUZKGZRGNYURGOF-XUUWZHRGSA-N
XLogP-2.67
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 127050323
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid
CID 44514119
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid
CID 158612220
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
CID 171369513
[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid
CID 89269267
cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 158329736
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid (CID 127048443) is [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid is CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid?
The InChIKey is UZKGZRGNYURGOF-XUUWZHRGSA-N. The full InChI is InChI=1S/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid has a molecular weight of 258.25 g/mol, XLogP of -2.67, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 127048443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).