[6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate

C19H27NO11S2 — CID 163145092

About [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate

[6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate (PubChem CID 163145092) has the molecular formula C19H27NO11S2 and a molecular weight of 509.56 g/mol. Its IUPAC name is [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate.

Molecular Properties

• Compound Name: [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate
• PubChem CID: 163145092
• Molecular Formula: C19H27NO11S2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.10
• IUPAC Name: [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate
• SMILES: O=C(OCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)c1ccccc1
• InChI: InChI=1S/C19H27NO11S2/c21-11-13-15(22)16(23)17(24)19(30-13)32-14(20-31-33(26,27)28)9-5-2-6-10-29-18(25)12-7-3-1-4-8-12/h1,3-4,7-8,13,15-17,19,21-24H,2,5-6,9-11H2,(H,26,27,28)
• InChIKey: LGEQIQASZQVYEB-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 192.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate?

The IUPAC name of [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate (CID 163145092) is [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate.

What is the SMILES notation for [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate?

The canonical SMILES for [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate is O=C(OCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)c1ccccc1.

What is the InChIKey of [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate?

The InChIKey is LGEQIQASZQVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO11S2/c21-11-13-15(22)16(23)17(24)19(30-13)32-14(20-31-33(26,27)28)9-5-2-6-10-29-18(25)12-7-3-1-4-8-12/h1,3-4,7-8,13,15-17,19,21-24H,2,5-6,9-11H2,(H,26,27,28).

What are the key properties of [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate?

[6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate has a molecular weight of 509.56 g/mol, XLogP of 0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate is sourced from PubChem (CID 163145092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).