3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol

C14H17FO4S — CID 81326195

IUPAC3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
SMILESCCS(=O)(=O)CCCOc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C14H17FO4S/c1-2-20(17,18)8-4-7-19-14-10-12(5-3-6-16)9-13(15)11-14/h9-11,16H,2,4,6-8H2,1H3
InChIKeyHGQZNLKGKKTYFT-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.37
Rot. Bonds6

About 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol

3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 81326195) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID81326195
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
SMILESCCS(=O)(=O)CCCOc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C14H17FO4S/c1-2-20(17,18)8-4-7-19-14-10-12(5-3-6-16)9-13(15)11-14/h9-11,16H,2,4,6-8H2,1H3
InChIKeyHGQZNLKGKKTYFT-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol (CID 81326195) is 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol is CCS(=O)(=O)CCCOc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is HGQZNLKGKKTYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-2-20(17,18)8-4-7-19-14-10-12(5-3-6-16)9-13(15)11-14/h9-11,16H,2,4,6-8H2,1H3.
What are the key properties of 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-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 3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 81326195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).