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

C16H11F7N2O4S2 — CID 19433261

IUPAC[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H11F7N2O4S2/c17-13(18)15(19,20)31(27,28)29-11-5-1-9(2-6-11)24-14(26)25-10-3-7-12(8-4-10)30-16(21,22)23/h1-8,13H,(H2,24,25,26)
InChIKeyCPWKCOOEJIZGCE-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.51
Rot. Bonds7

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

[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 19433261) has the molecular formula C16H11F7N2O4S2 and a molecular weight of 492.39 g/mol. Its IUPAC name is [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
PubChem CID19433261
Molecular FormulaC16H11F7N2O4S2
Molecular Weight492.39 g/mol
Exact Mass492.00
IUPAC Name[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H11F7N2O4S2/c17-13(18)15(19,20)31(27,28)29-11-5-1-9(2-6-11)24-14(26)25-10-3-7-12(8-4-10)30-16(21,22)23/h1-8,13H,(H2,24,25,26)
InChIKeyCPWKCOOEJIZGCE-UHFFFAOYSA-N
XLogP5.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
CID 19433201
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 71568663
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
CID 86595327
[4-(trifluoromethylsulfanyl)anilino] acetate
CID 141373039
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309349
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
2-(propan-2-ylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60843073

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate (CID 19433261) is [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate is O=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is CPWKCOOEJIZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F7N2O4S2/c17-13(18)15(19,20)31(27,28)29-11-5-1-9(2-6-11)24-14(26)25-10-3-7-12(8-4-10)30-16(21,22)23/h1-8,13H,(H2,24,25,26).
What are the key properties of [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate?
[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 492.39 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 19433261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).