(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate

C15H12F3NO4S — CID 7938070

IUPAC(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4S/c1-10(20)19-12-7-3-4-8-13(12)23-24(21,22)14-9-5-2-6-11(14)15(16,17)18/h2-9H,1H3,(H,19,20)
InChIKeyZWPNSQPCSORCRG-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.43
Rot. Bonds4

About (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate

(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate (PubChem CID 7938070) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
PubChem CID7938070
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4S/c1-10(20)19-12-7-3-4-8-13(12)23-24(21,22)14-9-5-2-6-11(14)15(16,17)18/h2-9H,1H3,(H,19,20)
InChIKeyZWPNSQPCSORCRG-UHFFFAOYSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
CID 39792121
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 78786931
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 22593433
(2-acetamidophenyl) N-cyclohexyl-N-methylsulfamate
CID 37231729
N-[2-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 66867834
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 55352408
(2-acetamidophenyl) hypochlorite
CID 150463309

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate (CID 7938070) is (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZWPNSQPCSORCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-10(20)19-12-7-3-4-8-13(12)23-24(21,22)14-9-5-2-6-11(14)15(16,17)18/h2-9H,1H3,(H,19,20).
What are the key properties of (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate?
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 359.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 7938070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).