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

C15H19FO4S — CID 65095420

IUPAC4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCS(=O)(=O)CCCOc1ccc(F)cc1C#CCCO
InChIInChI=1S/C15H19FO4S/c1-2-21(18,19)11-5-10-20-15-8-7-14(16)12-13(15)6-3-4-9-17/h7-8,12,17H,2,4-5,9-11H2,1H3
InChIKeyPCTDWUBKLPTFLW-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.76
Rot. Bonds7

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

4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 65095420) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol
PubChem CID65095420
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCS(=O)(=O)CCCOc1ccc(F)cc1C#CCCO
InChIInChI=1S/C15H19FO4S/c1-2-21(18,19)11-5-10-20-15-8-7-14(16)12-13(15)6-3-4-9-17/h7-8,12,17H,2,4-5,9-11H2,1H3
InChIKeyPCTDWUBKLPTFLW-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.76
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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Related Compounds

3-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 65095366
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
4-[5-fluoro-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]but-3-yn-1-ol
CID 79263412
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
4-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 54914350
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
CID 65180661
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 81325821
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
4-[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 60799532
[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol (CID 65095420) is 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol is CCS(=O)(=O)CCCOc1ccc(F)cc1C#CCCO.
What is the InChIKey of 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is PCTDWUBKLPTFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-2-21(18,19)11-5-10-20-15-8-7-14(16)12-13(15)6-3-4-9-17/h7-8,12,17H,2,4-5,9-11H2,1H3.
What are the key properties of 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol?
4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 314.38 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 4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 65095420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).