2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol

C46H39F3O6S2 — CID 68535884

IUPAC2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol
SMILESCC(O)(CCC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2F)cc1)c1ccccc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C46H39F3O6S2/c1-45(50,40-7-3-5-9-43(40)56(52,53)38-25-16-33(17-26-38)12-11-32-14-22-36(47)23-15-32)29-30-46(2,51)41-8-4-6-10-44(41)57(54,55)39-27-18-34(19-28-39)13-20-35-21-24-37(48)31-42(35)49/h3-28,31,50-51H,29-30H2,1-2H3
InChIKeyBILDWSSISCZEAT-UHFFFAOYSA-N
MW808.94 g/mol
LogP10.01
Rot. Bonds13

About 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol

2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol (PubChem CID 68535884) has the molecular formula C46H39F3O6S2 and a molecular weight of 808.94 g/mol. Its IUPAC name is 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol.

Molecular Properties

Compound Name2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol
PubChem CID68535884
Molecular FormulaC46H39F3O6S2
Molecular Weight808.94 g/mol
Exact Mass808.21
IUPAC Name2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol
SMILESCC(O)(CCC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2F)cc1)c1ccccc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C46H39F3O6S2/c1-45(50,40-7-3-5-9-43(40)56(52,53)38-25-16-33(17-26-38)12-11-32-14-22-36(47)23-15-32)29-30-46(2,51)41-8-4-6-10-44(41)57(54,55)39-27-18-34(19-28-39)13-20-35-21-24-37(48)31-42(35)49/h3-28,31,50-51H,29-30H2,1-2H3
InChIKeyBILDWSSISCZEAT-UHFFFAOYSA-N
XLogP10.01
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol?
The IUPAC name of 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) is 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol.
What is the SMILES notation for 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol?
The canonical SMILES for 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol is CC(O)(CCC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2F)cc1)c1ccccc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol?
The InChIKey is BILDWSSISCZEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F3O6S2/c1-45(50,40-7-3-5-9-43(40)56(52,53)38-25-16-33(17-26-38)12-11-32-14-22-36(47)23-15-32)29-30-46(2,51)41-8-4-6-10-44(41)57(54,55)39-27-18-34(19-28-39)13-20-35-21-24-37(48)31-42(35)49/h3-28,31,50-51H,29-30H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol?
2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol has a molecular weight of 808.94 g/mol, XLogP of 10.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylphenyl]-5-[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]hexane-2,5-diol is sourced from PubChem (CID 68535884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).