[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid

C13H10BF3N2O7S — CID 52939995

IUPAC[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)ccc1S(=O)(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C13H10BF3N2O7S/c15-13(16,17)26-10-4-5-12(11(7-10)19(22)23)27(24,25)18-9-3-1-2-8(6-9)14(20)21/h1-7,18,20-21H
InChIKeyRWUAKQIWWBISKJ-UHFFFAOYSA-N
MW406.10 g/mol
LogP0.97
Rot. Bonds6

About [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid

[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid (PubChem CID 52939995) has the molecular formula C13H10BF3N2O7S and a molecular weight of 406.10 g/mol. Its IUPAC name is [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
PubChem CID52939995
Molecular FormulaC13H10BF3N2O7S
Molecular Weight406.10 g/mol
Exact Mass406.03
IUPAC Name[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)ccc1S(=O)(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C13H10BF3N2O7S/c15-13(16,17)26-10-4-5-12(11(7-10)19(22)23)27(24,25)18-9-3-1-2-8(6-9)14(20)21/h1-7,18,20-21H
InChIKeyRWUAKQIWWBISKJ-UHFFFAOYSA-N
XLogP0.97
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid (CID 52939995) is [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid is O=[N+]([O-])c1cc(OC(F)(F)F)ccc1S(=O)(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
The InChIKey is RWUAKQIWWBISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF3N2O7S/c15-13(16,17)26-10-4-5-12(11(7-10)19(22)23)27(24,25)18-9-3-1-2-8(6-9)14(20)21/h1-7,18,20-21H.
What are the key properties of [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid has a molecular weight of 406.10 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 52939995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).