[4-(thiomorpholine-4-sulfonyl)phenyl]boronic acid

• ChemBase ID: 88659
• Molecular Formular: C10H14BNO4S2
• Molecular Mass: 287.16346
• Monoisotopic Mass: 287.04573033
• SMILES: B(c1ccc(cc1)S(=O)(=O)N1CCSCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N1CCSCC1)O
• InChI: InChI=1S/C10H14BNO4S2/c13-11(14)9-1-3-10(4-2-9)18(15,16)12-5-7-17-8-6-12/h1-4,13-14H,5-8H2
• InChIKey: ROGGFXZKSGGVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiomorpholine-4-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(thiomorpholine-4-sulfonyl)phenylboronic acid
• Synonyms: N-Thiomorpholin-4-yl 4-boronobenzenesulphonamide; 4-(Thiomorpholin-4-ylsulphonyl)benzeneboronic acid 98%; 4-(THIOMORPHOLINYLSULFONYL)PHENYLBORONIC ACID; 4-(4-Thiomorpholinylsulfonyl)benzeneboronic acid; (4-(Thiomorpholinosulfonyl)phenyl)boronic acid; 4-(4-硫代吗啉基磺酰基)苯硼酸

Database IDs

• CAS Number: 871329-69-0
• MDL Number: MFCD07363757
• PubChem SID: 162075580
• PubChem CID: 44119549

CALCULATED PROPERTIES

• Acid pKa: 8.460789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0062275
• LogD (pH = 7.4): 0.9706818
• Log P: 1.0067
• Molar Refractivity: 67.9149 cm^3
• Polarizability: 28.552269 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-280°C; 276-280°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%