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

C17H25NO9S2 — CID 131752363

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate
SMILESO=S(=O)(O)O/N=C(\CCCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+
InChIKeyPJZFULXMEGMUDK-QGOAFFKASA-N
MW451.52 g/mol
LogP0.07
Rot. Bonds9

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

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate (PubChem CID 131752363) has the molecular formula C17H25NO9S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate
PubChem CID131752363
Molecular FormulaC17H25NO9S2
Molecular Weight451.52 g/mol
Exact Mass451.10
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate
SMILESO=S(=O)(O)O/N=C(\CCCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+
InChIKeyPJZFULXMEGMUDK-QGOAFFKASA-N
XLogP0.07
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-5-phenyl-N-sulfooxypentanimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate (CID 131752363) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate is O=S(=O)(O)O/N=C(\CCCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate?
The InChIKey is PJZFULXMEGMUDK-QGOAFFKASA-N. The full InChI is InChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate has a molecular weight of 451.52 g/mol, XLogP of 0.07, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate is sourced from PubChem (CID 131752363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).