1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol

C16H16F2O3S — CID 47559569

IUPAC1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
SMILESCc1cccc(CS(=O)(=O)CC(O)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H16F2O3S/c1-11-3-2-4-12(7-11)9-22(20,21)10-16(19)14-6-5-13(17)8-15(14)18/h2-8,16,19H,9-10H2,1H3
InChIKeyQNEOPKZMZGSYSB-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.92
Rot. Bonds5

About 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol

1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol (PubChem CID 47559569) has the molecular formula C16H16F2O3S and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
PubChem CID47559569
Molecular FormulaC16H16F2O3S
Molecular Weight326.36 g/mol
Exact Mass326.08
IUPAC Name1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
SMILESCc1cccc(CS(=O)(=O)CC(O)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H16F2O3S/c1-11-3-2-4-12(7-11)9-22(20,21)10-16(19)14-6-5-13(17)8-15(14)18/h2-8,16,19H,9-10H2,1H3
InChIKeyQNEOPKZMZGSYSB-UHFFFAOYSA-N
XLogP2.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005789
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 110018275
1-(4-fluoro-2-methylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005774
1-(2,4-difluorophenyl)-2-[2-(3-methylphenyl)ethylamino]ethanol
CID 62315194
1-(2,4-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095993
1-(4-fluoro-2-methylphenyl)-3-(3-methylphenyl)propan-1-ol
CID 105093937
1-(2,4-difluorophenyl)-3-methylbutan-1-ol
CID 61087910
1-(2-amino-5-fluorophenyl)-2-(3-methylphenyl)ethanol
CID 82684970
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
1-(3-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanol
CID 111472427
1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate
CID 51124408

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol (CID 47559569) is 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol is Cc1cccc(CS(=O)(=O)CC(O)c2ccc(F)cc2F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol?
The InChIKey is QNEOPKZMZGSYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O3S/c1-11-3-2-4-12(7-11)9-22(20,21)10-16(19)14-6-5-13(17)8-15(14)18/h2-8,16,19H,9-10H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol?
1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol has a molecular weight of 326.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol is sourced from PubChem (CID 47559569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).