potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

C15H20KNO10S2 — CID 171329262

About potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate (PubChem CID 171329262) has the molecular formula C15H20KNO10S2 and a molecular weight of 477.55 g/mol. Its IUPAC name is potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate.

Molecular Properties

• Compound Name: potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
• PubChem CID: 171329262
• Molecular Formula: C15H20KNO10S2
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.02
• IUPAC Name: potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
• SMILES: COc1cccc(CC(=NOS(=O)(=O)[O-])SC2OC(CO)C(O)C(O)C2O)c1.[K+]
• InChI: InChI=1S/C15H21NO10S2.K/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15;/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23);/q;+1/p-1
• InChIKey: DXSFNPACJDADNY-UHFFFAOYSA-M
• XLogP: -4.43
• TPSA: 178.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate?

The IUPAC name of potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate (CID 171329262) is potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate.

What is the SMILES notation for potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate?

The canonical SMILES for potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate is COc1cccc(CC(=NOS(=O)(=O)[O-])SC2OC(CO)C(O)C(O)C2O)c1.[K+].

What is the InChIKey of potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate?

The InChIKey is DXSFNPACJDADNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21NO10S2.K/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15;/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23);/q;+1/p-1.

What are the key properties of potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate?

potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate has a molecular weight of 477.55 g/mol, XLogP of -4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [[2-(3-methoxyphenyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate is sourced from PubChem (CID 171329262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).