[(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate

C26H28FO6PS — CID 71697232

IUPAC[(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\[C@@H](c1ccccc1)[C@H](F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28FO6PS/c1-3-31-34(28,32-4-2)33-25(22-16-10-6-11-17-22)20-24(21-14-8-5-9-15-21)26(27)35(29,30)23-18-12-7-13-19-23/h5-20,24,26H,3-4H2,1-2H3/b25-20-/t24-,26+/m0/s1
InChIKeySYVLTNNWBUKUDK-VNDKTIBFSA-N
MW518.54 g/mol
LogP6.78
Rot. Bonds12

About [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate

[(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate (PubChem CID 71697232) has the molecular formula C26H28FO6PS and a molecular weight of 518.54 g/mol. Its IUPAC name is [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate
PubChem CID71697232
Molecular FormulaC26H28FO6PS
Molecular Weight518.54 g/mol
Exact Mass518.13
IUPAC Name[(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C\[C@@H](c1ccccc1)[C@H](F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28FO6PS/c1-3-31-34(28,32-4-2)33-25(22-16-10-6-11-17-22)20-24(21-14-8-5-9-15-21)26(27)35(29,30)23-18-12-7-13-19-23/h5-20,24,26H,3-4H2,1-2H3/b25-20-/t24-,26+/m0/s1
InChIKeySYVLTNNWBUKUDK-VNDKTIBFSA-N
XLogP6.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.78
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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Related Compounds

2-(Benzenesulfonyl)-2-fluoro-1,1-diphenylethanol
CID 13460269
(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol
CID 102474227
1-(2-Tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene
CID 154711756
3-(benzenesulfonylmethyl)-1-ethoxy-7-methyl-3H-2,1lambda5-benzoxaphosphole 1-oxide
CID 118202173
Diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate
CID 11325851
(1,1-dioxo-2H-thiochromen-4-yl) diethyl phosphate
CID 11404791
[(Z)-2-(benzenesulfonyl)-1-phenylpent-1-enyl] diethyl phosphate
CID 12426782
1,3-Diphenyl-2-phenylsulfonyl-3-methoxy-2-propenephosphonic acid
CID 129878783
[(1Z,3E)-4-(benzenesulfonyl)-1-phenylbuta-1,3-dienyl] diethyl phosphate
CID 138966455
[(Z)-4-(benzenesulfonyl)-4-fluoro-3-(4-methylphenyl)-1-phenylbut-1-enyl] diethyl phosphate
CID 71697229
[(Z)-4-(benzenesulfonyl)-4-fluoro-3-methyl-1-phenylbut-1-enyl] diethyl phosphate
CID 71697230
[(Z,3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate
CID 71697233

Frequently Asked Questions

What is the IUPAC name of [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate?
The IUPAC name of [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate (CID 71697232) is [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate.
What is the SMILES notation for [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate?
The canonical SMILES for [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C\[C@@H](c1ccccc1)[C@H](F)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate?
The InChIKey is SYVLTNNWBUKUDK-VNDKTIBFSA-N. The full InChI is InChI=1S/C26H28FO6PS/c1-3-31-34(28,32-4-2)33-25(22-16-10-6-11-17-22)20-24(21-14-8-5-9-15-21)26(27)35(29,30)23-18-12-7-13-19-23/h5-20,24,26H,3-4H2,1-2H3/b25-20-/t24-,26+/m0/s1.
What are the key properties of [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate?
[(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate has a molecular weight of 518.54 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-1-enyl] diethyl phosphate is sourced from PubChem (CID 71697232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).