(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate

C11H8Cl3F4NO5S — CID 3356438

IUPAC(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)OC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H8Cl3F4NO5S/c1-6(20)19-7-2-4-8(5-3-7)23-25(21,22)10(17,18)9(15,16)24-11(12,13)14/h2-5H,1H3,(H,19,20)
InChIKeyNQYDDBVOBBJPHD-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.88
Rot. Bonds6

About (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate

(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate (PubChem CID 3356438) has the molecular formula C11H8Cl3F4NO5S and a molecular weight of 448.61 g/mol. Its IUPAC name is (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate
PubChem CID3356438
Molecular FormulaC11H8Cl3F4NO5S
Molecular Weight448.61 g/mol
Exact Mass446.91
IUPAC Name(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)OC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H8Cl3F4NO5S/c1-6(20)19-7-2-4-8(5-3-7)23-25(21,22)10(17,18)9(15,16)24-11(12,13)14/h2-5H,1H3,(H,19,20)
InChIKeyNQYDDBVOBBJPHD-UHFFFAOYSA-N
XLogP3.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
(4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate
CID 21177670
(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate
CID 31390719
bis(4-acetamidophenyl) propanedioate
CID 58435595
[4-(methylsulfamoyl)phenyl] 5-acetyl-1,1,2,2,3,3-hexafluoro-4-hydroxy-6-oxohept-4-ene-1-sulfonate
CID 162487816
[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
CID 19433261
1-acetamido-4-[(4-fluorosulfonyloxyphenyl)-methylsulfamoyl]benzene
CID 154880193
(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate
CID 39845744
4-acetamidobenzene(18F)sulfonyl fluoride
CID 72736472
N-(2,3-dideuterio-4-methoxyphenyl)acetamide
CID 167581919
N-phenylacetamide;trifluoromethanesulfonamide
CID 174361044
[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15419132

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate?
The IUPAC name of (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate (CID 3356438) is (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate?
The canonical SMILES for (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)OC(Cl)(Cl)Cl)cc1.
What is the InChIKey of (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate?
The InChIKey is NQYDDBVOBBJPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3F4NO5S/c1-6(20)19-7-2-4-8(5-3-7)23-25(21,22)10(17,18)9(15,16)24-11(12,13)14/h2-5H,1H3,(H,19,20).
What are the key properties of (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate?
(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate has a molecular weight of 448.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate is sourced from PubChem (CID 3356438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).