[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid

C14H12BF2NO7S — CID 142768643

IUPAC[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
SMILESCOC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(OB(O)O)cc2)cc1F
InChIInChI=1S/C14H12BF2NO7S/c1-24-14(19)10-6-12(17)13(7-11(10)16)18-26(22,23)9-4-2-8(3-5-9)25-15(20)21/h2-7,18,20-21H,1H3
InChIKeyAKKVBVQNKFRDDF-UHFFFAOYSA-N
MW387.13 g/mol
LogP0.90
Rot. Bonds6

About [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid

[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid (PubChem CID 142768643) has the molecular formula C14H12BF2NO7S and a molecular weight of 387.13 g/mol. Its IUPAC name is [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
PubChem CID142768643
Molecular FormulaC14H12BF2NO7S
Molecular Weight387.13 g/mol
Exact Mass387.04
IUPAC Name[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
SMILESCOC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(OB(O)O)cc2)cc1F
InChIInChI=1S/C14H12BF2NO7S/c1-24-14(19)10-6-12(17)13(7-11(10)16)18-26(22,23)9-4-2-8(3-5-9)25-15(20)21/h2-7,18,20-21H,1H3
InChIKeyAKKVBVQNKFRDDF-UHFFFAOYSA-N
XLogP0.90
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate
CID 31808177
methyl 4-fluoro-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 33492766
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761
2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 130296884
methyl 2,4-difluoro-5-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonylamino]benzoate
CID 24663091
methyl 5-[(2,4-difluorophenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808073
2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
CID 130296873
methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808235
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 4,5-difluoro-2-[(3-fluoro-5-methylphenyl)sulfonylamino]benzoate
CID 139007459
methyl 2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372369
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid?
The IUPAC name of [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid (CID 142768643) is [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid is COC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(OB(O)O)cc2)cc1F.
What is the InChIKey of [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid?
The InChIKey is AKKVBVQNKFRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF2NO7S/c1-24-14(19)10-6-12(17)13(7-11(10)16)18-26(22,23)9-4-2-8(3-5-9)25-15(20)21/h2-7,18,20-21H,1H3.
What are the key properties of [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid?
[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid has a molecular weight of 387.13 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid is sourced from PubChem (CID 142768643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).