3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid

C38H34N2O8P2S2 — CID 19578939

IUPAC3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)O)ccc1NCCNc1ccc(S(=O)(=O)O)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N2O8P2S2/c41-49(29-13-5-1-6-14-29,30-15-7-2-8-16-30)37-27-33(51(43,44)45)21-23-35(37)39-25-26-40-36-24-22-34(52(46,47)48)28-38(36)50(42,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,27-28,39-40H,25-26H2,(H,43,44,45)(H,46,47,48)
InChIKeyWFHACSVWZATLBX-UHFFFAOYSA-N
MW772.78 g/mol
LogP4.98
Rot. Bonds13

About 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid

3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid (PubChem CID 19578939) has the molecular formula C38H34N2O8P2S2 and a molecular weight of 772.78 g/mol. Its IUPAC name is 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid
PubChem CID19578939
Molecular FormulaC38H34N2O8P2S2
Molecular Weight772.78 g/mol
Exact Mass772.12
IUPAC Name3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)O)ccc1NCCNc1ccc(S(=O)(=O)O)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N2O8P2S2/c41-49(29-13-5-1-6-14-29,30-15-7-2-8-16-30)37-27-33(51(43,44)45)21-23-35(37)39-25-26-40-36-24-22-34(52(46,47)48)28-38(36)50(42,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,27-28,39-40H,25-26H2,(H,43,44,45)(H,46,47,48)
InChIKeyWFHACSVWZATLBX-UHFFFAOYSA-N
XLogP4.98
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.78
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid?
The IUPAC name of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid (CID 19578939) is 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid.
What is the SMILES notation for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid?
The canonical SMILES for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid is O=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)O)ccc1NCCNc1ccc(S(=O)(=O)O)cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid?
The InChIKey is WFHACSVWZATLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O8P2S2/c41-49(29-13-5-1-6-14-29,30-15-7-2-8-16-30)37-27-33(51(43,44)45)21-23-35(37)39-25-26-40-36-24-22-34(52(46,47)48)28-38(36)50(42,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,27-28,39-40H,25-26H2,(H,43,44,45)(H,46,47,48).
What are the key properties of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid?
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid has a molecular weight of 772.78 g/mol, XLogP of 4.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid is sourced from PubChem (CID 19578939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).