(1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol

C23H21FO3S — CID 11589331

IUPAC(1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol
SMILESCc1cc(S(=O)(=O)c2ccccc2[C@H](C)O)ccc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C23H21FO3S/c1-16-15-21(28(26,27)23-6-4-3-5-22(23)17(2)25)14-11-19(16)10-7-18-8-12-20(24)13-9-18/h3-15,17,25H,1-2H3/b10-7+/t17-/m0/s1
InChIKeyXEPUSTYCLFTMMF-JEJOPICUSA-N
MW396.48 g/mol
LogP5.19
Rot. Bonds5

About (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol

(1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol (PubChem CID 11589331) has the molecular formula C23H21FO3S and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol
PubChem CID11589331
Molecular FormulaC23H21FO3S
Molecular Weight396.48 g/mol
Exact Mass396.12
IUPAC Name(1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol
SMILESCc1cc(S(=O)(=O)c2ccccc2[C@H](C)O)ccc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C23H21FO3S/c1-16-15-21(28(26,27)23-6-4-3-5-22(23)17(2)25)14-11-19(16)10-7-18-8-12-20(24)13-9-18/h3-15,17,25H,1-2H3/b10-7+/t17-/m0/s1
InChIKeyXEPUSTYCLFTMMF-JEJOPICUSA-N
XLogP5.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol?
The IUPAC name of (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol (CID 11589331) is (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol?
The canonical SMILES for (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol is Cc1cc(S(=O)(=O)c2ccccc2[C@H](C)O)ccc1/C=C/c1ccc(F)cc1.
What is the InChIKey of (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol?
The InChIKey is XEPUSTYCLFTMMF-JEJOPICUSA-N. The full InChI is InChI=1S/C23H21FO3S/c1-16-15-21(28(26,27)23-6-4-3-5-22(23)17(2)25)14-11-19(16)10-7-18-8-12-20(24)13-9-18/h3-15,17,25H,1-2H3/b10-7+/t17-/m0/s1.
What are the key properties of (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol?
(1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol has a molecular weight of 396.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3-methylphenyl]sulfonylphenyl]ethanol is sourced from PubChem (CID 11589331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).