1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea

C14H10F3N3O6S — CID 54423870

IUPAC1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O6S/c15-14(16,17)27(25,26)10-4-1-8(2-5-10)18-13(22)19-9-3-6-12(21)11(7-9)20(23)24/h1-7,21H,(H2,18,19,22)
InChIKeyWCRTUBMRGSCQGE-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea

1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea (PubChem CID 54423870) has the molecular formula C14H10F3N3O6S and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea
PubChem CID54423870
Molecular FormulaC14H10F3N3O6S
Molecular Weight405.31 g/mol
Exact Mass405.02
IUPAC Name1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O6S/c15-14(16,17)27(25,26)10-4-1-8(2-5-10)18-13(22)19-9-3-6-12(21)11(7-9)20(23)24/h1-7,21H,(H2,18,19,22)
InChIKeyWCRTUBMRGSCQGE-UHFFFAOYSA-N
XLogP3.24
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
[4-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
CID 19433201
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-(ethylamino)-2-nitrophenol
CID 57133971
1-(4-chlorophenyl)-3-[4-[[4-[(4-chlorophenyl)carbamoylamino]-2-nitrophenyl]methyl]-3-nitrophenyl]urea
CID 171978346
1-(4-fluoro-3-nitrophenyl)-3-(3-fluorophenyl)urea
CID 4189707
2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 58639482
cis-(1R,2S)-2-cyclopropyl-N-(4-hydroxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 99718466

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea (CID 54423870) is 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea is O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea?
The InChIKey is WCRTUBMRGSCQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O6S/c15-14(16,17)27(25,26)10-4-1-8(2-5-10)18-13(22)19-9-3-6-12(21)11(7-9)20(23)24/h1-7,21H,(H2,18,19,22).
What are the key properties of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea?
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea has a molecular weight of 405.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea is sourced from PubChem (CID 54423870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).