phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate

C36H25N3O6S2 — CID 99695679

IUPACphenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1cc(-n2nc3ccc4c(S(=O)(=O)Oc5ccccc5)cccc4c3n2)ccc1/C=C\c1ccccc1
InChIInChI=1S/C36H25N3O6S2/c40-46(41,44-29-13-6-2-7-14-29)34-18-10-17-32-31(34)23-24-33-36(32)38-39(37-33)28-22-21-27(20-19-26-11-4-1-5-12-26)35(25-28)47(42,43)45-30-15-8-3-9-16-30/h1-25H/b20-19-
InChIKeyIJJFAFOCFQFGCY-VXPUYCOJSA-N
MW659.75 g/mol
LogP7.28
Rot. Bonds9

About phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate

phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate (PubChem CID 99695679) has the molecular formula C36H25N3O6S2 and a molecular weight of 659.75 g/mol. Its IUPAC name is phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate.

Molecular Properties

Compound Namephenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
PubChem CID99695679
Molecular FormulaC36H25N3O6S2
Molecular Weight659.75 g/mol
Exact Mass659.12
IUPAC Namephenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1cc(-n2nc3ccc4c(S(=O)(=O)Oc5ccccc5)cccc4c3n2)ccc1/C=C\c1ccccc1
InChIInChI=1S/C36H25N3O6S2/c40-46(41,44-29-13-6-2-7-14-29)34-18-10-17-32-31(34)23-24-33-36(32)38-39(37-33)28-22-21-27(20-19-26-11-4-1-5-12-26)35(25-28)47(42,43)45-30-15-8-3-9-16-30/h1-25H/b20-19-
InChIKeyIJJFAFOCFQFGCY-VXPUYCOJSA-N
XLogP7.28
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
The IUPAC name of phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate (CID 99695679) is phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate.
What is the SMILES notation for phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
The canonical SMILES for phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate is O=S(=O)(Oc1ccccc1)c1cc(-n2nc3ccc4c(S(=O)(=O)Oc5ccccc5)cccc4c3n2)ccc1/C=C\c1ccccc1.
What is the InChIKey of phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
The InChIKey is IJJFAFOCFQFGCY-VXPUYCOJSA-N. The full InChI is InChI=1S/C36H25N3O6S2/c40-46(41,44-29-13-6-2-7-14-29)34-18-10-17-32-31(34)23-24-33-36(32)38-39(37-33)28-22-21-27(20-19-26-11-4-1-5-12-26)35(25-28)47(42,43)45-30-15-8-3-9-16-30/h1-25H/b20-19-.
What are the key properties of phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate has a molecular weight of 659.75 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate is sourced from PubChem (CID 99695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).