(2-propanoylphenyl) 3-fluorobenzenesulfonate

C15H13FO4S — CID 18170869

IUPAC(2-propanoylphenyl) 3-fluorobenzenesulfonate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H13FO4S/c1-2-14(17)13-8-3-4-9-15(13)20-21(18,19)12-7-5-6-11(16)10-12/h3-10H,2H2,1H3
InChIKeyHMHTVTGPLFFWGB-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.19
Rot. Bonds5

About (2-propanoylphenyl) 3-fluorobenzenesulfonate

(2-propanoylphenyl) 3-fluorobenzenesulfonate (PubChem CID 18170869) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is (2-propanoylphenyl) 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-propanoylphenyl) 3-fluorobenzenesulfonate
PubChem CID18170869
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name(2-propanoylphenyl) 3-fluorobenzenesulfonate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H13FO4S/c1-2-14(17)13-8-3-4-9-15(13)20-21(18,19)12-7-5-6-11(16)10-12/h3-10H,2H2,1H3
InChIKeyHMHTVTGPLFFWGB-UHFFFAOYSA-N
XLogP3.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
CID 32939786
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
ethyl 3-fluorobenzenesulfonate
CID 15066297
1-[2-(2-chloro-4-fluorophenoxy)phenyl]propan-1-one
CID 112677592
(4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate
CID 31776416
(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
CID 26947950
(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate
CID 18190579
1-[2-(2,4-difluorophenyl)sulfanylphenyl]propan-1-one
CID 112677665
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955645

Frequently Asked Questions

What is the IUPAC name of (2-propanoylphenyl) 3-fluorobenzenesulfonate?
The IUPAC name of (2-propanoylphenyl) 3-fluorobenzenesulfonate (CID 18170869) is (2-propanoylphenyl) 3-fluorobenzenesulfonate.
What is the SMILES notation for (2-propanoylphenyl) 3-fluorobenzenesulfonate?
The canonical SMILES for (2-propanoylphenyl) 3-fluorobenzenesulfonate is CCC(=O)c1ccccc1OS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (2-propanoylphenyl) 3-fluorobenzenesulfonate?
The InChIKey is HMHTVTGPLFFWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-2-14(17)13-8-3-4-9-15(13)20-21(18,19)12-7-5-6-11(16)10-12/h3-10H,2H2,1H3.
What are the key properties of (2-propanoylphenyl) 3-fluorobenzenesulfonate?
(2-propanoylphenyl) 3-fluorobenzenesulfonate has a molecular weight of 308.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoylphenyl) 3-fluorobenzenesulfonate is sourced from PubChem (CID 18170869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).