2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol

C16H15F3O3S — CID 110018275

IUPAC2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol
SMILESCc1cc(F)ccc1C(O)CS(=O)(=O)Cc1c(F)cccc1F
InChIInChI=1S/C16H15F3O3S/c1-10-7-11(17)5-6-12(10)16(20)9-23(21,22)8-13-14(18)3-2-4-15(13)19/h2-7,16,20H,8-9H2,1H3
InChIKeyITNXXXWUAZICKZ-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.06
Rot. Bonds5

About 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol

2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol (PubChem CID 110018275) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol
PubChem CID110018275
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol
SMILESCc1cc(F)ccc1C(O)CS(=O)(=O)Cc1c(F)cccc1F
InChIInChI=1S/C16H15F3O3S/c1-10-7-11(17)5-6-12(10)16(20)9-23(21,22)8-13-14(18)3-2-4-15(13)19/h2-7,16,20H,8-9H2,1H3
InChIKeyITNXXXWUAZICKZ-UHFFFAOYSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005774
1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
CID 47559569
1-(2,4-difluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005789
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
1-(4-fluoro-2-methylphenyl)-2-naphthalen-1-ylethanol
CID 65149639
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-N-methylbenzenesulfonamide
CID 109411515
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate
CID 103574292
1-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]ethanol
CID 47559298
1-(4-fluoro-2-methylphenyl)-3-(3-methylphenyl)propan-1-ol
CID 105093937
1-(2-chlorophenyl)-2-[(2,5-dimethylphenyl)methylsulfonyl]ethanol
CID 47559173

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol (CID 110018275) is 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol is Cc1cc(F)ccc1C(O)CS(=O)(=O)Cc1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol?
The InChIKey is ITNXXXWUAZICKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S/c1-10-7-11(17)5-6-12(10)16(20)9-23(21,22)8-13-14(18)3-2-4-15(13)19/h2-7,16,20H,8-9H2,1H3.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol?
2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol has a molecular weight of 344.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfonyl]-1-(4-fluoro-2-methylphenyl)ethanol is sourced from PubChem (CID 110018275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).