[4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate

C20H17NO3S — CID 58790675

IUPAC[4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2ccccc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C20H17NO3S/c21-20-14-13-18(24-25(22,23)19-9-5-2-6-10-19)15-17(20)12-11-16-7-3-1-4-8-16/h1-15H,21H2/b12-11+
InChIKeyGZPUVXXUYNQKBY-VAWYXSNFSA-N
MW351.43 g/mol
LogP4.21
Rot. Bonds5

About [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate

[4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate (PubChem CID 58790675) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate
PubChem CID58790675
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name[4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2ccccc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C20H17NO3S/c21-20-14-13-18(24-25(22,23)19-9-5-2-6-10-19)15-17(20)12-11-16-7-3-1-4-8-16/h1-15H,21H2/b12-11+
InChIKeyGZPUVXXUYNQKBY-VAWYXSNFSA-N
XLogP4.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate?
The IUPAC name of [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate (CID 58790675) is [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate is Nc1ccc(OS(=O)(=O)c2ccccc2)cc1/C=C/c1ccccc1.
What is the InChIKey of [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate?
The InChIKey is GZPUVXXUYNQKBY-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H17NO3S/c21-20-14-13-18(24-25(22,23)19-9-5-2-6-10-19)15-17(20)12-11-16-7-3-1-4-8-16/h1-15H,21H2/b12-11+.
What are the key properties of [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate?
[4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate has a molecular weight of 351.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[(E)-2-phenylethenyl]phenyl] benzenesulfonate is sourced from PubChem (CID 58790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).