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

C7H13KO8S — CID 127050323

IUPACpotassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
SMILESCO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[K+]
InChIInChI=1S/C7H14O8S.K/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);/q;+1/p-1/t3-,4-,5+,6-,7-;/m1./s1
InChIKeyNXKKCAYDNGQPJQ-DEOAAGHXSA-M
MW296.34 g/mol
LogP-6.01
Rot. Bonds3

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

potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (PubChem CID 127050323) has the molecular formula C7H13KO8S and a molecular weight of 296.34 g/mol. Its IUPAC name is potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.

Molecular Properties

Compound Namepotassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
PubChem CID127050323
Molecular FormulaC7H13KO8S
Molecular Weight296.34 g/mol
Exact Mass296.00
IUPAC Namepotassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
SMILESCO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[K+]
InChIInChI=1S/C7H14O8S.K/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);/q;+1/p-1/t3-,4-,5+,6-,7-;/m1./s1
InChIKeyNXKKCAYDNGQPJQ-DEOAAGHXSA-M
XLogP-6.01
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 5-6.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid
CID 127048443
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate
CID 91820441
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonic acid
CID 44514119
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
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723

Frequently Asked Questions

What is the IUPAC name of potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
The IUPAC name of potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (CID 127050323) is potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.
What is the SMILES notation for potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
The canonical SMILES for potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate is CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[K+].
What is the InChIKey of potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
The InChIKey is NXKKCAYDNGQPJQ-DEOAAGHXSA-M. The full InChI is InChI=1S/C7H14O8S.K/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);/q;+1/p-1/t3-,4-,5+,6-,7-;/m1./s1.
What are the key properties of potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate has a molecular weight of 296.34 g/mol, XLogP of -6.01, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 127050323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).