[(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate

C20H23O6PS — CID 138966455

IUPAC[(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\C=C\S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23O6PS/c1-3-24-27(21,25-4-2)26-20(18-12-7-5-8-13-18)16-11-17-28(22,23)19-14-9-6-10-15-19/h5-17H,3-4H2,1-2H3/b17-11+,20-16-
InChIKeyFVBUBEOWEMHVPW-IJKLSFDZSA-N
MW422.44 g/mol
LogP5.21
Rot. Bonds10

About [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate

[(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate (PubChem CID 138966455) has the molecular formula C20H23O6PS and a molecular weight of 422.44 g/mol. Its IUPAC name is [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate.

Molecular Properties

Compound Name[(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate
PubChem CID138966455
Molecular FormulaC20H23O6PS
Molecular Weight422.44 g/mol
Exact Mass422.10
IUPAC Name[(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\C=C\S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23O6PS/c1-3-24-27(21,25-4-2)26-20(18-12-7-5-8-13-18)16-11-17-28(22,23)19-14-9-6-10-15-19/h5-17H,3-4H2,1-2H3/b17-11+,20-16-
InChIKeyFVBUBEOWEMHVPW-IJKLSFDZSA-N
XLogP5.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate?
The IUPAC name of [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate (CID 138966455) is [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate.
What is the SMILES notation for [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate?
The canonical SMILES for [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C\C=C\S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate?
The InChIKey is FVBUBEOWEMHVPW-IJKLSFDZSA-N. The full InChI is InChI=1S/C20H23O6PS/c1-3-24-27(21,25-4-2)26-20(18-12-7-5-8-13-18)16-11-17-28(22,23)19-14-9-6-10-15-19/h5-17H,3-4H2,1-2H3/b17-11+,20-16-.
What are the key properties of [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate?
[(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate has a molecular weight of 422.44 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate is sourced from PubChem (CID 138966455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).