[4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate

C16H11F7N2O6S2 — CID 19433201

IUPAC[4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H11F7N2O6S2/c17-13(18)15(19,20)33(29,30)31-11-5-1-9(2-6-11)24-14(26)25-10-3-7-12(8-4-10)32(27,28)16(21,22)23/h1-8,13H,(H2,24,25,26)
InChIKeyMGCZLYYJANDPRA-UHFFFAOYSA-N
MW524.39 g/mol
LogP4.19
Rot. Bonds7

About [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate

[4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 19433201) has the molecular formula C16H11F7N2O6S2 and a molecular weight of 524.39 g/mol. Its IUPAC name is [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
PubChem CID19433201
Molecular FormulaC16H11F7N2O6S2
Molecular Weight524.39 g/mol
Exact Mass523.99
IUPAC Name[4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H11F7N2O6S2/c17-13(18)15(19,20)33(29,30)31-11-5-1-9(2-6-11)24-14(26)25-10-3-7-12(8-4-10)32(27,28)16(21,22)23/h1-8,13H,(H2,24,25,26)
InChIKeyMGCZLYYJANDPRA-UHFFFAOYSA-N
XLogP4.19
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
CID 19433261
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
3-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 173419031
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea
CID 54423870
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
N-(4-acetylphenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 46568918

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate (CID 19433201) is [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate is O=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is MGCZLYYJANDPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F7N2O6S2/c17-13(18)15(19,20)33(29,30)31-11-5-1-9(2-6-11)24-14(26)25-10-3-7-12(8-4-10)32(27,28)16(21,22)23/h1-8,13H,(H2,24,25,26).
What are the key properties of [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
[4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 524.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 19433201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).