2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene

C15H19FO2S — CID 171745156

IUPAC2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(C#CC(C)(C)S(C)(=O)=O)c1F
InChIInChI=1S/C15H19FO2S/c1-11(2)13-8-6-7-12(14(13)16)9-10-15(3,4)19(5,17)18/h6-8,11H,1-5H3
InChIKeyFUBLJTPAKWKSFU-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.12
Rot. Bonds2

About 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene

2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene (PubChem CID 171745156) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene
PubChem CID171745156
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(C#CC(C)(C)S(C)(=O)=O)c1F
InChIInChI=1S/C15H19FO2S/c1-11(2)13-8-6-7-12(14(13)16)9-10-15(3,4)19(5,17)18/h6-8,11H,1-5H3
InChIKeyFUBLJTPAKWKSFU-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-2-((methylsulfonyl)methyl)benzene
CID 2761413
(4-Fluoro-3-methylphenyl)methanesulfonyl chloride
CID 62119949
(E)-2-(3-propan-2-ylphenyl)ethenesulfonyl fluoride
CID 155528233
4-Fluorobenzylmethylsulfone
CID 2761414
2-(4-Fluorophenyl)propane-1-sulfonyl chloride
CID 83647486
2-(3-Fluorophenyl)propane-1-sulfonyl chloride
CID 83647488
(2-Fluoro-5-methylphenyl)methanesulfonyl chloride
CID 83708286
2-(3-Fluorophenyl)propane-1-sulfonamide
CID 115030022
1-Fluoro-4-(3-(methylsulfonyl)prop-1-en-2-yl)benzene
CID 10036168
2-(3,4-Dimethylphenyl)ethynyl trifluoromethyl sulfone
CID 129741272
(3R)-3-(4-fluorophenyl)thiolane 1,1-dioxide
CID 134951756
1-[1,1-Difluoro-3-(trifluoromethylsulfonyl)propan-2-yl]-4-fluorobenzene
CID 146169177

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene?
The IUPAC name of 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene (CID 171745156) is 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene?
The canonical SMILES for 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene is CC(C)c1cccc(C#CC(C)(C)S(C)(=O)=O)c1F.
What is the InChIKey of 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene?
The InChIKey is FUBLJTPAKWKSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-11(2)13-8-6-7-12(14(13)16)9-10-15(3,4)19(5,17)18/h6-8,11H,1-5H3.
What are the key properties of 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene?
2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene has a molecular weight of 282.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 171745156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).