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

C38H32N2O8P2S2-2 — CID 19578938

IUPAC3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate
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)/p-2
InChIKeyWFHACSVWZATLBX-UHFFFAOYSA-L
MW770.76 g/mol
LogP4.30
Rot. Bonds13

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

3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate (PubChem CID 19578938) has the molecular formula C38H32N2O8P2S2-2 and a molecular weight of 770.76 g/mol. Its IUPAC name is 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate.

Molecular Properties

Compound Name3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate
PubChem CID19578938
Molecular FormulaC38H32N2O8P2S2-2
Molecular Weight770.76 g/mol
Exact Mass770.11
IUPAC Name3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate
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)/p-2
InChIKeyWFHACSVWZATLBX-UHFFFAOYSA-L
XLogP4.30
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate
CID 19578920
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid
CID 19578939
sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate
CID 23670325
sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate
CID 101013990
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
diphenylphosphorylbenzene;terbium
CID 86595283
CID 50987199
CID 50987199
lithium [(diphenylphosphorylamino)-phenylphosphoryl]benzene
CID 59044615
benzene;benzenesulfonate;ethane
CID 157453988
calcium;benzenesulfonate;hydrate
CID 21150224

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate?
The IUPAC name of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate (CID 19578938) is 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate.
What is the SMILES notation for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate?
The canonical SMILES for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate 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-sulfonatoanilino)ethylamino]benzenesulfonate?
The InChIKey is WFHACSVWZATLBX-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate?
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate has a molecular weight of 770.76 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate is sourced from PubChem (CID 19578938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).