4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol

C14H17FO4S — CID 81325821

IUPAC4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCS(=O)(=O)CCOc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C14H17FO4S/c1-2-20(17,18)8-7-19-14-10-12(5-3-4-6-16)9-13(15)11-14/h9-11,16H,2,4,6-8H2,1H3
InChIKeyBIFJNDVRASWGAB-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.37
Rot. Bonds6

About 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol

4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 81325821) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
PubChem CID81325821
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCS(=O)(=O)CCOc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C14H17FO4S/c1-2-20(17,18)8-7-19-14-10-12(5-3-4-6-16)9-13(15)11-14/h9-11,16H,2,4,6-8H2,1H3
InChIKeyBIFJNDVRASWGAB-UHFFFAOYSA-N
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326195
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 81326442
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 82923384
4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
CID 103411409
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81325990
[3-fluoro-5-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726357
4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
CID 82878157

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol (CID 81325821) is 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol is CCS(=O)(=O)CCOc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is BIFJNDVRASWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-2-20(17,18)8-7-19-14-10-12(5-3-4-6-16)9-13(15)11-14/h9-11,16H,2,4,6-8H2,1H3.
What are the key properties of 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol?
4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 300.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 81325821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).