2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene

C15H18ClFO3S — CID 65095669

IUPAC2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
SMILESCCS(=O)(=O)CCCOc1ccc(F)cc1C#CCCCl
InChIInChI=1S/C15H18ClFO3S/c1-2-21(18,19)11-5-10-20-15-8-7-14(17)12-13(15)6-3-4-9-16/h7-8,12H,2,4-5,9-11H2,1H3
InChIKeyYSOTWCKTTYPNFC-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.01
Rot. Bonds7

About 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene

2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene (PubChem CID 65095669) has the molecular formula C15H18ClFO3S and a molecular weight of 332.82 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
PubChem CID65095669
Molecular FormulaC15H18ClFO3S
Molecular Weight332.82 g/mol
Exact Mass332.06
IUPAC Name2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
SMILESCCS(=O)(=O)CCCOc1ccc(F)cc1C#CCCCl
InChIInChI=1S/C15H18ClFO3S/c1-2-21(18,19)11-5-10-20-15-8-7-14(17)12-13(15)6-3-4-9-16/h7-8,12H,2,4-5,9-11H2,1H3
InChIKeyYSOTWCKTTYPNFC-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 65095420
3-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 65095366
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
CID 83161823
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine
CID 54923375
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene (CID 65095669) is 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene is CCS(=O)(=O)CCCOc1ccc(F)cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene?
The InChIKey is YSOTWCKTTYPNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO3S/c1-2-21(18,19)11-5-10-20-15-8-7-14(17)12-13(15)6-3-4-9-16/h7-8,12H,2,4-5,9-11H2,1H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene?
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene has a molecular weight of 332.82 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene is sourced from PubChem (CID 65095669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).