1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one

C12H15FO3S — CID 58129039

IUPAC1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H15FO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3
InChIKeyJIPYNEGJKUGHMQ-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.21
Rot. Bonds3

About 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one

1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one (PubChem CID 58129039) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one
PubChem CID58129039
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H15FO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3
InChIKeyJIPYNEGJKUGHMQ-UHFFFAOYSA-N
XLogP2.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one (CID 58129039) is 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
The InChIKey is JIPYNEGJKUGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one has a molecular weight of 258.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58129039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).