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

C8H15NaO9S — CID 102598037

IUPACsodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate
SMILESCO[C@@]1(CS(=O)(=O)[O-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C8H16O9S.Na/c1-16-8(3-18(13,14)15)7(12)6(11)5(10)4(2-9)17-8;/h4-7,9-12H,2-3H2,1H3,(H,13,14,15);/q;+1/p-1/t4-,5-,6+,7-,8+;/m1./s1
InChIKeyCAHNXGYDENKSTL-BCSHSFFVSA-M
MW310.26 g/mol
LogP-6.65
Rot. Bonds4

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

sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate (PubChem CID 102598037) has the molecular formula C8H15NaO9S and a molecular weight of 310.26 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate.

Molecular Properties

Compound Namesodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate
PubChem CID102598037
Molecular FormulaC8H15NaO9S
Molecular Weight310.26 g/mol
Exact Mass310.03
IUPAC Namesodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate
SMILESCO[C@@]1(CS(=O)(=O)[O-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C8H16O9S.Na/c1-16-8(3-18(13,14)15)7(12)6(11)5(10)4(2-9)17-8;/h4-7,9-12H,2-3H2,1H3,(H,13,14,15);/q;+1/p-1/t4-,5-,6+,7-,8+;/m1./s1
InChIKeyCAHNXGYDENKSTL-BCSHSFFVSA-M
XLogP-6.65
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-6.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,3R,4S,5R)-2-ethyl-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 89336790
(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 130847553
(2R,3R,5R)-2-[[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 123188389
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452
[(3R,4S,5S,6R)-2-[2-[decyl(dimethyl)silyl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
CID 123268661
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
CID 174916600
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
CID 166033866
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
(2R,3S,4S,5R)-2-(hydroxymethyl)-2-methoxy-5-(methoxymethyl)oxolane-3,4-diol
CID 156531335
(3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 54008536

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate?
The IUPAC name of sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate (CID 102598037) is sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate.
What is the SMILES notation for sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate?
The canonical SMILES for sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate is CO[C@@]1(CS(=O)(=O)[O-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate?
The InChIKey is CAHNXGYDENKSTL-BCSHSFFVSA-M. The full InChI is InChI=1S/C8H16O9S.Na/c1-16-8(3-18(13,14)15)7(12)6(11)5(10)4(2-9)17-8;/h4-7,9-12H,2-3H2,1H3,(H,13,14,15);/q;+1/p-1/t4-,5-,6+,7-,8+;/m1./s1.
What are the key properties of sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate?
sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate has a molecular weight of 310.26 g/mol, XLogP of -6.65, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 102598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).