[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate

C15H21NO10S2 — CID 12897776

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate
SMILESO=S(=O)(O)O/N=C(\CC(O)c1ccccc1)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+
InChIKeyGAPDDBFHNYHZIS-LFIBNONCSA-N
MW439.46 g/mol
LogP-1.22
Rot. Bonds7

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate (PubChem CID 12897776) has the molecular formula C15H21NO10S2 and a molecular weight of 439.46 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate
PubChem CID12897776
Molecular FormulaC15H21NO10S2
Molecular Weight439.46 g/mol
Exact Mass439.06
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate
SMILESO=S(=O)(O)O/N=C(\CC(O)c1ccccc1)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+
InChIKeyGAPDDBFHNYHZIS-LFIBNONCSA-N
XLogP-1.22
TPSA186.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500439.46
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate (CID 12897776) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate is O=S(=O)(O)O/N=C(\CC(O)c1ccccc1)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate?
The InChIKey is GAPDDBFHNYHZIS-LFIBNONCSA-N. The full InChI is InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate has a molecular weight of 439.46 g/mol, XLogP of -1.22, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate is sourced from PubChem (CID 12897776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).