2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol

C10H12F2O4S — CID 90199677

IUPAC2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol
SMILESCS(=O)(=O)CCCOc1cc(F)c(O)cc1F
InChIInChI=1S/C10H12F2O4S/c1-17(14,15)4-2-3-16-10-6-7(11)9(13)5-8(10)12/h5-6,13H,2-4H2,1H3
InChIKeyXEHXREZAGKCSIG-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.48
Rot. Bonds5

About 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol

2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol (PubChem CID 90199677) has the molecular formula C10H12F2O4S and a molecular weight of 266.26 g/mol. Its IUPAC name is 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol.

Molecular Properties

Compound Name2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol
PubChem CID90199677
Molecular FormulaC10H12F2O4S
Molecular Weight266.26 g/mol
Exact Mass266.04
IUPAC Name2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol
SMILESCS(=O)(=O)CCCOc1cc(F)c(O)cc1F
InChIInChI=1S/C10H12F2O4S/c1-17(14,15)4-2-3-16-10-6-7(11)9(13)5-8(10)12/h5-6,13H,2-4H2,1H3
InChIKeyXEHXREZAGKCSIG-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
5-ethoxy-2,4-difluorophenol
CID 125116194
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484
[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
CID 63216685
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol?
The IUPAC name of 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol (CID 90199677) is 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol.
What is the SMILES notation for 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol?
The canonical SMILES for 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol is CS(=O)(=O)CCCOc1cc(F)c(O)cc1F.
What is the InChIKey of 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol?
The InChIKey is XEHXREZAGKCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4S/c1-17(14,15)4-2-3-16-10-6-7(11)9(13)5-8(10)12/h5-6,13H,2-4H2,1H3.
What are the key properties of 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol?
2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol has a molecular weight of 266.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(3-methylsulfonylpropoxy)phenol is sourced from PubChem (CID 90199677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).