2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene

C15H18ClFO3S — CID 106728247

IUPAC2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCOc1cc(F)ccc1C#CCCl
InChIInChI=1S/C15H18ClFO3S/c1-15(2,3)21(18,19)10-9-20-14-11-13(17)7-6-12(14)5-4-8-16/h6-7,11H,8-10H2,1-3H3
InChIKeyGRARPQVQNZYATG-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.01
Rot. Bonds4

About 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene

2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene (PubChem CID 106728247) has the molecular formula C15H18ClFO3S and a molecular weight of 332.82 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
PubChem CID106728247
Molecular FormulaC15H18ClFO3S
Molecular Weight332.82 g/mol
Exact Mass332.06
IUPAC Name2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCOc1cc(F)ccc1C#CCCl
InChIInChI=1S/C15H18ClFO3S/c1-15(2,3)21(18,19)10-9-20-14-11-13(17)7-6-12(14)5-4-8-16/h6-7,11H,8-10H2,1-3H3
InChIKeyGRARPQVQNZYATG-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
CID 54914523
2-[2-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]-1-methylimidazole
CID 114530868
3-[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 106728175
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
CID 83161823
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
CID 106726569
2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine
CID 54923375
3-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 65095366
[4-(2-tert-butylsulfonylethoxy)-3-fluorophenyl]methanol
CID 107690715
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene?
The IUPAC name of 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene (CID 106728247) is 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene.
What is the SMILES notation for 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene?
The canonical SMILES for 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene is CC(C)(C)S(=O)(=O)CCOc1cc(F)ccc1C#CCCl.
What is the InChIKey of 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene?
The InChIKey is GRARPQVQNZYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO3S/c1-15(2,3)21(18,19)10-9-20-14-11-13(17)7-6-12(14)5-4-8-16/h6-7,11H,8-10H2,1-3H3.
What are the key properties of 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene?
2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene has a molecular weight of 332.82 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethoxy)-1-(3-chloroprop-1-ynyl)-4-fluorobenzene is sourced from PubChem (CID 106728247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).