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

C14H19NO10S2 — CID 162875474

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

[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate (PubChem CID 162875474) has the molecular formula C14H19NO10S2 and a molecular weight of 425.44 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
• PubChem CID: 162875474
• Molecular Formula: C14H19NO10S2
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.05
• IUPAC Name: [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
• 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)/b15-10-/t9-,11-,12+,13+,14+/m1/s1
• InChIKey: WWBNBPSEKLOHJU-CEOIDQJPSA-N
• XLogP: -1.40
• TPSA: 186.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate?

The IUPAC name of [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate (CID 162875474) is [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate.

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

The canonical SMILES for [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate 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 [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate?

The InChIKey is WWBNBPSEKLOHJU-CEOIDQJPSA-N. 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)/b15-10-/t9-,11-,12+,13+,14+/m1/s1.

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

[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate has a molecular weight of 425.44 g/mol, XLogP of -1.40, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 162875474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).