4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene

C14H16ClFO3S — CID 114675631

IUPAC4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
SMILESCCS(=O)(=O)CCOc1cc(C#CCCCl)ccc1F
InChIInChI=1S/C14H16ClFO3S/c1-2-20(17,18)10-9-19-14-11-12(5-3-4-8-15)6-7-13(14)16/h6-7,11H,2,4,8-10H2,1H3
InChIKeyRJBQIUSSBGJPIH-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.62
Rot. Bonds6

About 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene

4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene (PubChem CID 114675631) has the molecular formula C14H16ClFO3S and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
PubChem CID114675631
Molecular FormulaC14H16ClFO3S
Molecular Weight318.80 g/mol
Exact Mass318.05
IUPAC Name4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
SMILESCCS(=O)(=O)CCOc1cc(C#CCCCl)ccc1F
InChIInChI=1S/C14H16ClFO3S/c1-2-20(17,18)10-9-19-14-11-12(5-3-4-8-15)6-7-13(14)16/h6-7,11H,2,4,8-10H2,1H3
InChIKeyRJBQIUSSBGJPIH-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
CID 63214329
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 106728229
4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465
4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene
CID 114675452
3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
CID 114675177
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
CID 114675581
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 81325821

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene (CID 114675631) is 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene is CCS(=O)(=O)CCOc1cc(C#CCCCl)ccc1F.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene?
The InChIKey is RJBQIUSSBGJPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO3S/c1-2-20(17,18)10-9-19-14-11-12(5-3-4-8-15)6-7-13(14)16/h6-7,11H,2,4,8-10H2,1H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene?
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene has a molecular weight of 318.80 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene is sourced from PubChem (CID 114675631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).