disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

C12H13NNa2O14S2 — CID 102333050

IUPACdisodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C12H15NO14S2.2Na/c14-9-8(5-24-28(18,19)20)26-12(11(10(9)15)27-29(21,22)23)25-7-3-1-6(2-4-7)13(16)17;;/h1-4,8-12,14-15H,5H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/t8-,9-,10+,11-,12+;;/m1../s1
InChIKeyVGFFLPKVTGLBOB-YXPRYHTJSA-L
MW505.34 g/mol
LogP-8.25
Rot. Bonds8

About disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (PubChem CID 102333050) has the molecular formula C12H13NNa2O14S2 and a molecular weight of 505.34 g/mol. Its IUPAC name is disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
PubChem CID102333050
Molecular FormulaC12H13NNa2O14S2
Molecular Weight505.34 g/mol
Exact Mass504.96
IUPAC Namedisodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C12H15NO14S2.2Na/c14-9-8(5-24-28(18,19)20)26-12(11(10(9)15)27-29(21,22)23)25-7-3-1-6(2-4-7)13(16)17;;/h1-4,8-12,14-15H,5H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/t8-,9-,10+,11-,12+;;/m1../s1
InChIKeyVGFFLPKVTGLBOB-YXPRYHTJSA-L
XLogP-8.25
TPSA234.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.34
LogP ≤ 5-8.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 102379892
potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 50909627
sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium
CID 15981096
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 69137536

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The IUPAC name of disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (CID 102333050) is disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is O=[N+]([O-])c1ccc(O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The InChIKey is VGFFLPKVTGLBOB-YXPRYHTJSA-L. The full InChI is InChI=1S/C12H15NO14S2.2Na/c14-9-8(5-24-28(18,19)20)26-12(11(10(9)15)27-29(21,22)23)25-7-3-1-6(2-4-7)13(16)17;;/h1-4,8-12,14-15H,5H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/t8-,9-,10+,11-,12+;;/m1../s1.
What are the key properties of disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate has a molecular weight of 505.34 g/mol, XLogP of -8.25, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 102333050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).