1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol

C22H18F2O3S — CID 21099397

IUPAC1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol
SMILESCC(O)c1cc(/C=C/c2ccc(F)cc2F)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F2O3S/c1-15(25)20-13-16(7-9-17-10-11-18(23)14-21(17)24)8-12-22(20)28(26,27)19-5-3-2-4-6-19/h2-15,25H,1H3/b9-7+
InChIKeyHUVCLBPAJICOHX-VQHVLOKHSA-N
MW400.45 g/mol
LogP5.02
Rot. Bonds5

About 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol

1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol (PubChem CID 21099397) has the molecular formula C22H18F2O3S and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol
PubChem CID21099397
Molecular FormulaC22H18F2O3S
Molecular Weight400.45 g/mol
Exact Mass400.09
IUPAC Name1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol
SMILESCC(O)c1cc(/C=C/c2ccc(F)cc2F)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F2O3S/c1-15(25)20-13-16(7-9-17-10-11-18(23)14-21(17)24)8-12-22(20)28(26,27)19-5-3-2-4-6-19/h2-15,25H,1H3/b9-7+
InChIKeyHUVCLBPAJICOHX-VQHVLOKHSA-N
XLogP5.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol?
The IUPAC name of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol (CID 21099397) is 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol?
The canonical SMILES for 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol is CC(O)c1cc(/C=C/c2ccc(F)cc2F)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol?
The InChIKey is HUVCLBPAJICOHX-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H18F2O3S/c1-15(25)20-13-16(7-9-17-10-11-18(23)14-21(17)24)8-12-22(20)28(26,27)19-5-3-2-4-6-19/h2-15,25H,1H3/b9-7+.
What are the key properties of 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol?
1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol has a molecular weight of 400.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-5-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]ethanol is sourced from PubChem (CID 21099397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).