3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one

C13H17FO3S — CID 64644091

IUPAC3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO3S/c1-13(2,3)18(16,17)9-8-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyALQUPWYSELOAFM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.61
Rot. Bonds4

About 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one

3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 64644091) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
PubChem CID64644091
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO3S/c1-13(2,3)18(16,17)9-8-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyALQUPWYSELOAFM-UHFFFAOYSA-N
XLogP2.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-(2-methylphenyl)sulfonylpropan-1-one
CID 64635414
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625
1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene
CID 103705360
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
1-(4-fluorophenyl)-4-methylpent-4-en-1-one
CID 70328582
1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one
CID 64644323
1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
CID 79849841
methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate
CID 64636915
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one (CID 64644091) is 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one is CC(C)(C)S(=O)(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is ALQUPWYSELOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-13(2,3)18(16,17)9-8-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one?
3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 272.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 64644091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).