{3-[(morpholine-4-sulfonyl)amino]phenyl}boronic acid

• ChemBase ID: 288121
• Molecular Formular: C10H15BN2O5S
• Molecular Mass: 286.1125
• Monoisotopic Mass: 286.07947299
• SMILES: OB(c1cccc(NS(=O)(=O)N2CCOCC2)c1)O
• Canonical SMILES: OB(c1cccc(c1)NS(=O)(=O)N1CCOCC1)O
• InChI: InChI=1S/C10H15BN2O5S/c14-11(15)9-2-1-3-10(8-9)12-19(16,17)13-4-6-18-7-5-13/h1-3,8,12,14-15H,4-7H2
• InChIKey: GIJMTWQBKQXNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(morpholine-4-sulfonyl)amino]phenyl}boronic acid
• IUPAC Traditional name: 3-[(morpholine-4-sulfonyl)amino]phenylboronic acid
• Synonyms: 3-(N-Morpholinylsulphonamido)benzeneboronic acid

Database IDs

• CAS Number: 871329-60-1
• MDL Number: MFCD07363748
• PubChem SID: 180673652
• PubChem CID: 66570707

CALCULATED PROPERTIES

• Acid pKa: 8.718592
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.06916072
• LogD (pH = 7.4): -0.08913899
• Log P: -0.0689
• Molar Refractivity: 64.9293 cm^3
• Polarizability: 27.778069 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%