[(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate

C21H26FO6PS — CID 71697230

IUPAC[(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\C(C)C(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26FO6PS/c1-4-26-29(23,27-5-2)28-20(18-12-8-6-9-13-18)16-17(3)21(22)30(24,25)19-14-10-7-11-15-19/h6-17,21H,4-5H2,1-3H3/b20-16-
InChIKeyZYUFGRFCSPFXPW-SILNSSARSA-N
MW456.47 g/mol
LogP5.63
Rot. Bonds11

About [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate

[(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate (PubChem CID 71697230) has the molecular formula C21H26FO6PS and a molecular weight of 456.47 g/mol. Its IUPAC name is [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate
PubChem CID71697230
Molecular FormulaC21H26FO6PS
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name[(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\C(C)C(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26FO6PS/c1-4-26-29(23,27-5-2)28-20(18-12-8-6-9-13-18)16-17(3)21(22)30(24,25)19-14-10-7-11-15-19/h6-17,21H,4-5H2,1-3H3/b20-16-
InChIKeyZYUFGRFCSPFXPW-SILNSSARSA-N
XLogP5.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.63
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'}

Analyze [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate?
The IUPAC name of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate (CID 71697230) is [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate.
What is the SMILES notation for [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate?
The canonical SMILES for [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C\C(C)C(F)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate?
The InChIKey is ZYUFGRFCSPFXPW-SILNSSARSA-N. The full InChI is InChI=1S/C21H26FO6PS/c1-4-26-29(23,27-5-2)28-20(18-12-8-6-9-13-18)16-17(3)21(22)30(24,25)19-14-10-7-11-15-19/h6-17,21H,4-5H2,1-3H3/b20-16-.
What are the key properties of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate?
[(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate has a molecular weight of 456.47 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate is sourced from PubChem (CID 71697230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).