[(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

C14H18NO10S2- — CID 6326026

About [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

[(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate (PubChem CID 6326026) has the molecular formula C14H18NO10S2- and a molecular weight of 424.43 g/mol. Its IUPAC name is [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate.

Molecular Properties

• Compound Name: [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
• PubChem CID: 6326026
• Molecular Formula: C14H18NO10S2-
• Molecular Weight: 424.43 g/mol
• Exact Mass: 424.04
• IUPAC Name: [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
• SMILES: O=S(=O)([O-])O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1
• InChIKey: WWBNBPSEKLOHJU-RFEZBLSLSA-M
• XLogP: -1.74
• TPSA: 189.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.43
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	5
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 [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate?

The IUPAC name of [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate (CID 6326026) is [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate.

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

The canonical SMILES for [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate is O=S(=O)([O-])O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is WWBNBPSEKLOHJU-RFEZBLSLSA-M. The full InChI is InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1.

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

[(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate has a molecular weight of 424.43 g/mol, XLogP of -1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate is sourced from PubChem (CID 6326026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).