tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate

C38H28Na4O6P2S2 — CID 153465315

About tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate

tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate (PubChem CID 153465315) has the molecular formula C38H28Na4O6P2S2 and a molecular weight of 798.68 g/mol. Its IUPAC name is tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate
• PubChem CID: 153465315
• Molecular Formula: C38H28Na4O6P2S2
• Molecular Weight: 798.68 g/mol
• Exact Mass: 798.04
• IUPAC Name: tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1cccc(P(Cc2cc[c-]cc2-c2c[c-]ccc2CP(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c2ccccc2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H30O6P2S2.4Na/c39-47(40,41)35-21-11-19-33(25-35)45(31-15-3-1-4-16-31)27-29-13-7-9-23-37(29)38-24-10-8-14-30(38)28-46(32-17-5-2-6-18-32)34-20-12-22-36(26-34)48(42,43)44;;;;/h1-8,11-26H,27-28H2,(H,39,40,41)(H,42,43,44);;;;/q-2;4*+1/p-2
• InChIKey: MDPUHTOBTOCATL-UHFFFAOYSA-L
• XLogP: -5.96
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.68
LogP ≤ 5	-5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?

The IUPAC name of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate (CID 153465315) is tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?

The canonical SMILES for tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate is O=S(=O)([O-])c1cccc(P(Cc2cc[c-]cc2-c2c[c-]ccc2CP(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c2ccccc2)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?

The InChIKey is MDPUHTOBTOCATL-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H30O6P2S2.4Na/c39-47(40,41)35-21-11-19-33(25-35)45(31-15-3-1-4-16-31)27-29-13-7-9-23-37(29)38-24-10-8-14-30(38)28-46(32-17-5-2-6-18-32)34-20-12-22-36(26-34)48(42,43)44;;;;/h1-8,11-26H,27-28H2,(H,39,40,41)(H,42,43,44);;;;/q-2;4*+1/p-2.

What are the key properties of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?

tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate has a molecular weight of 798.68 g/mol, XLogP of -5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate is sourced from PubChem (CID 153465315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).