(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate

C13H16F2O4S — CID 138015274

IUPAC(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)CC(C)(C)C(F)F)cc1
InChIInChI=1S/C13H16F2O4S/c1-9(16)10-4-6-11(7-5-10)19-20(17,18)8-13(2,3)12(14)15/h4-7,12H,8H2,1-3H3
InChIKeyQUYJXYGVWFEQGE-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.89
Rot. Bonds6

About (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate

(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate (PubChem CID 138015274) has the molecular formula C13H16F2O4S and a molecular weight of 306.33 g/mol. Its IUPAC name is (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate
PubChem CID138015274
Molecular FormulaC13H16F2O4S
Molecular Weight306.33 g/mol
Exact Mass306.07
IUPAC Name(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)CC(C)(C)C(F)F)cc1
InChIInChI=1S/C13H16F2O4S/c1-9(16)10-4-6-11(7-5-10)19-20(17,18)8-13(2,3)12(14)15/h4-7,12H,8H2,1-3H3
InChIKeyQUYJXYGVWFEQGE-UHFFFAOYSA-N
XLogP2.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.89
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

(4-acetylphenyl) 2-chloroethanesulfonate
CID 13193326
4-(2-methylpropylsulfonyloxy)benzoic acid
CID 121309371
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
potassium (4-acetylphenyl) sulfate
CID 23679874
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
1-[4-(methylsulfonylmethoxy)phenyl]ethanone
CID 175083544
1-[4-(1-fluoroethoxy)phenyl]ethanone;molecular hydrogen
CID 162436996
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
1-[4-(iodomethoxy)phenyl]ethanone
CID 118233287
methyl N-(4-acetylphenoxy)sulfonylcarbamate
CID 100917262
1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
1-[4-[[propan-2-yl(trifluoromethyl)amino]methyl]phenyl]ethanone
CID 71632849

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate?
The IUPAC name of (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate (CID 138015274) is (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate.
What is the SMILES notation for (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate?
The canonical SMILES for (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate is CC(=O)c1ccc(OS(=O)(=O)CC(C)(C)C(F)F)cc1.
What is the InChIKey of (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate?
The InChIKey is QUYJXYGVWFEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4S/c1-9(16)10-4-6-11(7-5-10)19-20(17,18)8-13(2,3)12(14)15/h4-7,12H,8H2,1-3H3.
What are the key properties of (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate?
(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate has a molecular weight of 306.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate is sourced from PubChem (CID 138015274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).