(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol

C12H15NO7S — CID 87814818

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1
InChIInChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(12(21)20-8)19-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16,21H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyJKTHZUFHLMFARE-IIRVCBMXSA-N
MW317.32 g/mol
LogP-0.29
Rot. Bonds4

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol (PubChem CID 87814818) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
PubChem CID87814818
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1
InChIInChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(12(21)20-8)19-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16,21H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyJKTHZUFHLMFARE-IIRVCBMXSA-N
XLogP-0.29
TPSA122.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol (CID 87814818) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol is O=[N+]([O-])c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol?
The InChIKey is JKTHZUFHLMFARE-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(12(21)20-8)19-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16,21H,5H2/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol has a molecular weight of 317.32 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol is sourced from PubChem (CID 87814818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).