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

C13H11BF3NO5S — CID 52939994

IUPAC[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
SMILESO=S(=O)(Nc1cccc(B(O)O)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11BF3NO5S/c15-13(16,17)23-11-4-6-12(7-5-11)24(21,22)18-10-3-1-2-9(8-10)14(19)20/h1-8,18-20H
InChIKeyWDQAFTIXZAGKGX-UHFFFAOYSA-N
MW361.11 g/mol
LogP1.07
Rot. Bonds5

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

[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid (PubChem CID 52939994) has the molecular formula C13H11BF3NO5S and a molecular weight of 361.11 g/mol. Its IUPAC name is [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
PubChem CID52939994
Molecular FormulaC13H11BF3NO5S
Molecular Weight361.11 g/mol
Exact Mass361.04
IUPAC Name[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
SMILESO=S(=O)(Nc1cccc(B(O)O)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11BF3NO5S/c15-13(16,17)23-11-4-6-12(7-5-11)24(21,22)18-10-3-1-2-9(8-10)14(19)20/h1-8,18-20H
InChIKeyWDQAFTIXZAGKGX-UHFFFAOYSA-N
XLogP1.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Batabulin
CID 216324
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
N-(4-Methoxyphenyl)benzenesulfonamide
CID 345790
4-amino-N-(4-methoxyphenyl)benzene-1-sulfonamide
CID 578975
[3-[[2-Nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
CID 52939995
N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 341400
3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 740560
N-(3-fluorophenyl)-2,5-dimethoxybenzenesulfonamide
CID 768854
2,3,4-trifluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 3868683
N-(4-Fluorophenyl)-2,5-dimethoxybenzene-1-sulfonamide
CID 4081068
Benzenesulfonamide, 2,3,4,5,6-pentafluoro-N-(4-methoxyphenyl)-
CID 10473251
2,3,4,5-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485024

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid (CID 52939994) is [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid is O=S(=O)(Nc1cccc(B(O)O)c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
The InChIKey is WDQAFTIXZAGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BF3NO5S/c15-13(16,17)23-11-4-6-12(7-5-11)24(21,22)18-10-3-1-2-9(8-10)14(19)20/h1-8,18-20H.
What are the key properties of [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid?
[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid has a molecular weight of 361.11 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 52939994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).