1-(benzenesulfonyl)-1-fluoropropan-2-one

C9H9FO3S — CID 15685354

IUPAC1-(benzenesulfonyl)-1-fluoropropan-2-one
SMILESCC(=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9FO3S/c1-7(11)9(10)14(12,13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyWXPGBQCEHYXTKD-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.34
Rot. Bonds3

About 1-(benzenesulfonyl)-1-fluoropropan-2-one

1-(benzenesulfonyl)-1-fluoropropan-2-one (PubChem CID 15685354) has the molecular formula C9H9FO3S and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-fluoropropan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-fluoropropan-2-one
PubChem CID15685354
Molecular FormulaC9H9FO3S
Molecular Weight216.23 g/mol
Exact Mass216.03
IUPAC Name1-(benzenesulfonyl)-1-fluoropropan-2-one
SMILESCC(=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9FO3S/c1-7(11)9(10)14(12,13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyWXPGBQCEHYXTKD-UHFFFAOYSA-N
XLogP1.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
(Ethylsulphonyl)benzene
CID 69032
1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
(Phenylsulfonyl)acetic acid
CID 59543
Butyl phenyl sulfone
CID 238507
Methyl phenylsulfonyl acetate
CID 555619
((1-Methylethyl)sulfonyl)benzene
CID 199476

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-fluoropropan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-1-fluoropropan-2-one (CID 15685354) is 1-(benzenesulfonyl)-1-fluoropropan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-1-fluoropropan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-1-fluoropropan-2-one is CC(=O)C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-fluoropropan-2-one?
The InChIKey is WXPGBQCEHYXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3S/c1-7(11)9(10)14(12,13)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 1-(benzenesulfonyl)-1-fluoropropan-2-one?
1-(benzenesulfonyl)-1-fluoropropan-2-one has a molecular weight of 216.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-fluoropropan-2-one is sourced from PubChem (CID 15685354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).