1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea

C15H10F6N2O5S2 — CID 19433219

IUPAC1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6N2O5S2/c16-14(17,18)29(25,26)11-5-1-9(2-6-11)22-13(24)23-10-3-7-12(8-4-10)30(27,28)15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyJQPHRESYNNWBIF-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.92
Rot. Bonds4

About 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea

1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea (PubChem CID 19433219) has the molecular formula C15H10F6N2O5S2 and a molecular weight of 476.38 g/mol. Its IUPAC name is 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
PubChem CID19433219
Molecular FormulaC15H10F6N2O5S2
Molecular Weight476.38 g/mol
Exact Mass475.99
IUPAC Name1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6N2O5S2/c16-14(17,18)29(25,26)11-5-1-9(2-6-11)22-13(24)23-10-3-7-12(8-4-10)30(27,28)15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyJQPHRESYNNWBIF-UHFFFAOYSA-N
XLogP3.92
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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

What is the IUPAC name of 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea?
The IUPAC name of 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea (CID 19433219) is 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea?
The canonical SMILES for 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea is O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea?
The InChIKey is JQPHRESYNNWBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O5S2/c16-14(17,18)29(25,26)11-5-1-9(2-6-11)22-13(24)23-10-3-7-12(8-4-10)30(27,28)15(19,20)21/h1-8H,(H2,22,23,24).
What are the key properties of 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea?
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea has a molecular weight of 476.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea is sourced from PubChem (CID 19433219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).