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

C8H16O8S — CID 44514119

IUPAC2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid
SMILESCOC1O[C@H](CCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H16O8S/c1-15-8-7(11)6(10)5(9)4(16-8)2-3-17(12,13)14/h4-11H,2-3H2,1H3,(H,12,13,14)/t4-,5-,6+,7+,8?/m1/s1
InChIKeyPHCQZDKMGAYCIF-WZPXOXCRSA-N
MW272.28 g/mol
LogP-2.28
Rot. Bonds4

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

2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid (PubChem CID 44514119) has the molecular formula C8H16O8S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid
PubChem CID44514119
Molecular FormulaC8H16O8S
Molecular Weight272.28 g/mol
Exact Mass272.06
IUPAC Name2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid
SMILESCOC1O[C@H](CCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H16O8S/c1-15-8-7(11)6(10)5(9)4(16-8)2-3-17(12,13)14/h4-11H,2-3H2,1H3,(H,12,13,14)/t4-,5-,6+,7+,8?/m1/s1
InChIKeyPHCQZDKMGAYCIF-WZPXOXCRSA-N
XLogP-2.28
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-2.28
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

5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pentane-1-sulfonic acid
CID 158612220
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid
CID 127048443
3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
CID 74085670
(2R,3R,5R,6S)-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]ethyl]oxane-3,4,5-triol
CID 177463327
(2R,3R,4S,5R,6S)-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-6-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]oxane-3,4,5-triol
CID 100932011
potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 127050323
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(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 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid (CID 44514119) is 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid is COC1O[C@H](CCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid?
The InChIKey is PHCQZDKMGAYCIF-WZPXOXCRSA-N. The full InChI is InChI=1S/C8H16O8S/c1-15-8-7(11)6(10)5(9)4(16-8)2-3-17(12,13)14/h4-11H,2-3H2,1H3,(H,12,13,14)/t4-,5-,6+,7+,8?/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid?
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid has a molecular weight of 272.28 g/mol, XLogP of -2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid is sourced from PubChem (CID 44514119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).