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

C27H30FO6PS — CID 71697229

IUPAC[(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\C(c1ccc(C)cc1)C(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30FO6PS/c1-4-32-35(29,33-5-2)34-26(23-12-8-6-9-13-23)20-25(22-18-16-21(3)17-19-22)27(28)36(30,31)24-14-10-7-11-15-24/h6-20,25,27H,4-5H2,1-3H3/b26-20-
InChIKeyQUMOXYAQDVPEOT-QOMWVZHYSA-N
MW532.57 g/mol
LogP7.09
Rot. Bonds12

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

[(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate (PubChem CID 71697229) has the molecular formula C27H30FO6PS and a molecular weight of 532.57 g/mol. Its IUPAC name is [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate
PubChem CID71697229
Molecular FormulaC27H30FO6PS
Molecular Weight532.57 g/mol
Exact Mass532.15
IUPAC Name[(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\C(c1ccc(C)cc1)C(F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30FO6PS/c1-4-32-35(29,33-5-2)34-26(23-12-8-6-9-13-23)20-25(22-18-16-21(3)17-19-22)27(28)36(30,31)24-14-10-7-11-15-24/h6-20,25,27H,4-5H2,1-3H3/b26-20-
InChIKeyQUMOXYAQDVPEOT-QOMWVZHYSA-N
XLogP7.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 57.09
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate?
The IUPAC name of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate (CID 71697229) is [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate.
What is the SMILES notation for [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate?
The canonical SMILES for [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C\C(c1ccc(C)cc1)C(F)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate?
The InChIKey is QUMOXYAQDVPEOT-QOMWVZHYSA-N. The full InChI is InChI=1S/C27H30FO6PS/c1-4-32-35(29,33-5-2)34-26(23-12-8-6-9-13-23)20-25(22-18-16-21(3)17-19-22)27(28)36(30,31)24-14-10-7-11-15-24/h6-20,25,27H,4-5H2,1-3H3/b26-20-.
What are the key properties of [(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate?
[(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate has a molecular weight of 532.57 g/mol, XLogP of 7.09, 12 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-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate is sourced from PubChem (CID 71697229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).