2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol

C11H14BrFO4S — CID 167809152

IUPAC2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol
SMILESO=S(=O)(CCO)CCCOc1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFO4S/c12-9-2-3-11(10(13)8-9)17-5-1-6-18(15,16)7-4-14/h2-3,8,14H,1,4-7H2
InChIKeyNOGZACYGEVUUGX-UHFFFAOYSA-N
MW341.20 g/mol
LogP1.76
Rot. Bonds7

About 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol

2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol (PubChem CID 167809152) has the molecular formula C11H14BrFO4S and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol
PubChem CID167809152
Molecular FormulaC11H14BrFO4S
Molecular Weight341.20 g/mol
Exact Mass339.98
IUPAC Name2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol
SMILESO=S(=O)(CCO)CCCOc1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFO4S/c12-9-2-3-11(10(13)8-9)17-5-1-6-18(15,16)7-4-14/h2-3,8,14H,1,4-7H2
InChIKeyNOGZACYGEVUUGX-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 51.76
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-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
5-bromo-2-(3-ethylsulfonylpropoxy)aniline
CID 65431079
O-[2-(4-bromo-2-fluorophenoxy)ethyl]hydroxylamine
CID 83396466
5-(4-bromo-2-fluorophenoxy)-N'-hydroxypentanimidamide
CID 54965707
3-(2,4-difluorophenoxy)propane-1-sulfonyl fluoride
CID 165461012
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
2-(4-bromo-2-fluorophenoxy)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61038556
6-[6-(6-bromonaphthalen-2-yl)oxyhexylsulfonyl]hexan-1-ol
CID 70163219
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
6-(4-bromo-2-fluorophenoxy)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711792

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol?
The IUPAC name of 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol (CID 167809152) is 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol.
What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol?
The canonical SMILES for 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol is O=S(=O)(CCO)CCCOc1ccc(Br)cc1F.
What is the InChIKey of 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol?
The InChIKey is NOGZACYGEVUUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO4S/c12-9-2-3-11(10(13)8-9)17-5-1-6-18(15,16)7-4-14/h2-3,8,14H,1,4-7H2.
What are the key properties of 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol?
2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol has a molecular weight of 341.20 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol is sourced from PubChem (CID 167809152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).