[3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate

C36H28NO3PS2 — CID 58791076

IUPAC[3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(/C=C/c2ccccc2)c1)c1cccs1
InChIInChI=1S/C36H28NO3PS2/c38-43(39,36-22-13-27-42-36)40-31-25-26-35(30(28-31)24-23-29-14-5-1-6-15-29)37-41(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-28H/b24-23+
InChIKeyWWWNRHVVMPZLFA-WCWDXBQESA-N
MW617.73 g/mol
LogP8.50
Rot. Bonds9

About [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate

[3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate (PubChem CID 58791076) has the molecular formula C36H28NO3PS2 and a molecular weight of 617.73 g/mol. Its IUPAC name is [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate
PubChem CID58791076
Molecular FormulaC36H28NO3PS2
Molecular Weight617.73 g/mol
Exact Mass617.12
IUPAC Name[3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(/C=C/c2ccccc2)c1)c1cccs1
InChIInChI=1S/C36H28NO3PS2/c38-43(39,36-22-13-27-42-36)40-31-25-26-35(30(28-31)24-23-29-14-5-1-6-15-29)37-41(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-28H/b24-23+
InChIKeyWWWNRHVVMPZLFA-WCWDXBQESA-N
XLogP8.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate?
The IUPAC name of [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate (CID 58791076) is [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate.
What is the SMILES notation for [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate?
The canonical SMILES for [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate is O=S(=O)(Oc1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(/C=C/c2ccccc2)c1)c1cccs1.
What is the InChIKey of [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate?
The InChIKey is WWWNRHVVMPZLFA-WCWDXBQESA-N. The full InChI is InChI=1S/C36H28NO3PS2/c38-43(39,36-22-13-27-42-36)40-31-25-26-35(30(28-31)24-23-29-14-5-1-6-15-29)37-41(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-28H/b24-23+.
What are the key properties of [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate?
[3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate has a molecular weight of 617.73 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-phenylethenyl]-4-[(triphenyl-λ5-phosphanylidene)amino]phenyl] thiophene-2-sulfonate is sourced from PubChem (CID 58791076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).