sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide

C41H41N2NaO7S — CID 134882838

About sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide

sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide (PubChem CID 134882838) has the molecular formula C41H41N2NaO7S and a molecular weight of 728.84 g/mol. Its IUPAC name is sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide.

Molecular Properties

• Compound Name: sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide
• PubChem CID: 134882838
• Molecular Formula: C41H41N2NaO7S
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.25
• IUPAC Name: sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide
• SMILES: Cc1ccc(S(=O)(=O)[N-]/N=C2/O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.[Na+]
• InChI: InChI=1S/C41H41N2O7S.Na/c1-31-22-24-36(25-23-31)51(44,45)43-42-41-40(49-29-35-20-12-5-13-21-35)39(48-28-34-18-10-4-11-19-34)38(47-27-33-16-8-3-9-17-33)37(50-41)30-46-26-32-14-6-2-7-15-32;/h2-25,37-40H,26-30H2,1H3;/q-1;+1/b42-41+;/t37-,38-,39+,40-;/m1./s1
• InChIKey: OOGXEJCWPROKFW-GVHRVMQTSA-N
• XLogP: 4.75
• TPSA: 106.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide?

The IUPAC name of sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide (CID 134882838) is sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide.

What is the SMILES notation for sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide?

The canonical SMILES for sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide is Cc1ccc(S(=O)(=O)[N-]/N=C2/O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.[Na+].

What is the InChIKey of sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide?

The InChIKey is OOGXEJCWPROKFW-GVHRVMQTSA-N. The full InChI is InChI=1S/C41H41N2O7S.Na/c1-31-22-24-36(25-23-31)51(44,45)43-42-41-40(49-29-35-20-12-5-13-21-35)39(48-28-34-18-10-4-11-19-34)38(47-27-33-16-8-3-9-17-33)37(50-41)30-46-26-32-14-6-2-7-15-32;/h2-25,37-40H,26-30H2,1H3;/q-1;+1/b42-41+;/t37-,38-,39+,40-;/m1./s1.

What are the key properties of sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide?

sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide has a molecular weight of 728.84 g/mol, XLogP of 4.75, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4-methylphenyl)sulfonyl-[(E)-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]amino]azanide is sourced from PubChem (CID 134882838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).