(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol

C12H15NO6S — CID 125028457

IUPAC(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO6S/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11+,12-/m0/s1
InChIKeyXVVUGNDGMVOWSK-XQFKGYICSA-N
MW301.32 g/mol
LogP0.51
Rot. Bonds3

About (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol (PubChem CID 125028457) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
PubChem CID125028457
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO6S/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11+,12-/m0/s1
InChIKeyXVVUGNDGMVOWSK-XQFKGYICSA-N
XLogP0.51
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol (CID 125028457) is (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol is C[C@@H]1O[C@@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol?
The InChIKey is XVVUGNDGMVOWSK-XQFKGYICSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11+,12-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol has a molecular weight of 301.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 125028457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).