sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate

C12H14NNaO11S — CID 101339304

IUPACsodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1.[Na+]
InChIInChI=1S/C12H15NO11S.Na/c14-9-8(5-22-25(19,20)21)24-12(11(16)10(9)15)23-7-3-1-6(2-4-7)13(17)18;/h1-4,8-12,14-16H,5H2,(H,19,20,21);/q;+1/p-1/t8-,9-,10+,11-,12-;/m1./s1
InChIKeyZMOQXKUZRXJQHA-ZIJVCQRQSA-M
MW403.30 g/mol
LogP-4.74
Rot. Bonds6

About sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate

sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate (PubChem CID 101339304) has the molecular formula C12H14NNaO11S and a molecular weight of 403.30 g/mol. Its IUPAC name is sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate.

Molecular Properties

Compound Namesodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
PubChem CID101339304
Molecular FormulaC12H14NNaO11S
Molecular Weight403.30 g/mol
Exact Mass403.02
IUPAC Namesodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1.[Na+]
InChIInChI=1S/C12H15NO11S.Na/c14-9-8(5-22-25(19,20)21)24-12(11(16)10(9)15)23-7-3-1-6(2-4-7)13(17)18;/h1-4,8-12,14-16H,5H2,(H,19,20,21);/q;+1/p-1/t8-,9-,10+,11-,12-;/m1./s1
InChIKeyZMOQXKUZRXJQHA-ZIJVCQRQSA-M
XLogP-4.74
TPSA188.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 5-4.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 102333050
sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 102379892
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
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
(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
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate
CID 175563766
(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
(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
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
CID 131864701
CID 131864701

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?
The IUPAC name of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate (CID 101339304) is sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate.
What is the SMILES notation for sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?
The canonical SMILES for sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate is O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1.[Na+].
What is the InChIKey of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?
The InChIKey is ZMOQXKUZRXJQHA-ZIJVCQRQSA-M. The full InChI is InChI=1S/C12H15NO11S.Na/c14-9-8(5-22-25(19,20)21)24-12(11(16)10(9)15)23-7-3-1-6(2-4-7)13(17)18;/h1-4,8-12,14-16H,5H2,(H,19,20,21);/q;+1/p-1/t8-,9-,10+,11-,12-;/m1./s1.
What are the key properties of sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate has a molecular weight of 403.30 g/mol, XLogP of -4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate is sourced from PubChem (CID 101339304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).