3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate

C40H36N2O9P2S2-2 — CID 19578920

IUPAC3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1NCCOCCNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38N2O9P2S2/c43-52(31-13-5-1-6-14-31,32-15-7-2-8-16-32)39-29-35(54(45,46)47)21-23-37(39)41-25-27-51-28-26-42-38-24-22-36(55(48,49)50)30-40(38)53(44,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-24,29-30,41-42H,25-28H2,(H,45,46,47)(H,48,49,50)/p-2
InChIKeyGPYIINKLACKAIL-UHFFFAOYSA-L
MW814.82 g/mol
LogP4.31
Rot. Bonds16

About 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate

3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate (PubChem CID 19578920) has the molecular formula C40H36N2O9P2S2-2 and a molecular weight of 814.82 g/mol. Its IUPAC name is 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate.

Molecular Properties

Compound Name3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate
PubChem CID19578920
Molecular FormulaC40H36N2O9P2S2-2
Molecular Weight814.82 g/mol
Exact Mass814.13
IUPAC Name3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1NCCOCCNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38N2O9P2S2/c43-52(31-13-5-1-6-14-31,32-15-7-2-8-16-32)39-29-35(54(45,46)47)21-23-37(39)41-25-27-51-28-26-42-38-24-22-36(55(48,49)50)30-40(38)53(44,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-24,29-30,41-42H,25-28H2,(H,45,46,47)(H,48,49,50)/p-2
InChIKeyGPYIINKLACKAIL-UHFFFAOYSA-L
XLogP4.31
TPSA181.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.82
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate?
The IUPAC name of 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate (CID 19578920) is 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate.
What is the SMILES notation for 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate?
The canonical SMILES for 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate is O=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1NCCOCCNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate?
The InChIKey is GPYIINKLACKAIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H38N2O9P2S2/c43-52(31-13-5-1-6-14-31,32-15-7-2-8-16-32)39-29-35(54(45,46)47)21-23-37(39)41-25-27-51-28-26-42-38-24-22-36(55(48,49)50)30-40(38)53(44,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-24,29-30,41-42H,25-28H2,(H,45,46,47)(H,48,49,50)/p-2.
What are the key properties of 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate?
3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate has a molecular weight of 814.82 g/mol, XLogP of 4.31, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate is sourced from PubChem (CID 19578920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).