2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol

C46H41F3O6S2 — CID 68535883

IUPAC2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1.CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H20F2O3S.C23H21FO3S/c1-23(2,26)20-5-3-4-6-22(20)29(27,28)19-13-8-16(9-14-19)7-10-17-11-12-18(24)15-21(17)25;1-23(2,25)21-5-3-4-6-22(21)28(26,27)20-15-11-18(12-16-20)8-7-17-9-13-19(24)14-10-17/h3-15,26H,1-2H3;3-16,25H,1-2H3/b10-7+;8-7+
InChIKeyPYKWEWTXAVJDSL-IHEIMUIXSA-N
MW810.96 g/mol
LogP10.25
Rot. Bonds10

About 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol

2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol (PubChem CID 68535883) has the molecular formula C46H41F3O6S2 and a molecular weight of 810.96 g/mol. Its IUPAC name is 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol
PubChem CID68535883
Molecular FormulaC46H41F3O6S2
Molecular Weight810.96 g/mol
Exact Mass810.23
IUPAC Name2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1.CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H20F2O3S.C23H21FO3S/c1-23(2,26)20-5-3-4-6-22(20)29(27,28)19-13-8-16(9-14-19)7-10-17-11-12-18(24)15-21(17)25;1-23(2,25)21-5-3-4-6-22(21)28(26,27)20-15-11-18(12-16-20)8-7-17-9-13-19(24)14-10-17/h3-15,26H,1-2H3;3-16,25H,1-2H3/b10-7+;8-7+
InChIKeyPYKWEWTXAVJDSL-IHEIMUIXSA-N
XLogP10.25
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.96
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol
CID 68530629
2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol
CID 68535884
2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide
CID 21099433
2-[2-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]sulfonyl-3-pyridinyl]propan-2-ol
CID 68877945
1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene
CID 68533166
2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide
CID 68532855
2-[2-(2,4-difluorophenyl)ethenyl]-5-(2-fluorophenyl)sulfonylpyridine
CID 68530611
4-[[3-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]morpholine
CID 68535723
1-[2-[[6-[2-(2,4-difluorophenyl)ethenyl]-3-pyridinyl]sulfonyl]phenyl]-4-methylpiperazine
CID 68536464
2-[2-[(E)-2-phenylethenyl]phenyl]propan-2-ol
CID 166436804
2-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(2-fluorophenyl)sulfonylpyridine
CID 11494537
2,4-difluoro-1-[(E)-2-methylsulfonylethenyl]benzene
CID 87339541

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol (CID 68535883) is 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol is CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1.CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol?
The InChIKey is PYKWEWTXAVJDSL-IHEIMUIXSA-N. The full InChI is InChI=1S/C23H20F2O3S.C23H21FO3S/c1-23(2,26)20-5-3-4-6-22(20)29(27,28)19-13-8-16(9-14-19)7-10-17-11-12-18(24)15-21(17)25;1-23(2,25)21-5-3-4-6-22(21)28(26,27)20-15-11-18(12-16-20)8-7-17-9-13-19(24)14-10-17/h3-15,26H,1-2H3;3-16,25H,1-2H3/b10-7+;8-7+.
What are the key properties of 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol?
2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol has a molecular weight of 810.96 g/mol, XLogP of 10.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol;2-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 68535883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).