[3-(3-chloropropanesulfonamido)phenyl]boronic acid

• ChemBase ID: 87668
• Molecular Formular: C9H13BClNO4S
• Molecular Mass: 277.53282
• Monoisotopic Mass: 277.03468698
• SMILES: B(c1cc(ccc1)NS(=O)(=O)CCCCl)(O)O
• Canonical SMILES: ClCCCS(=O)(=O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H13BClNO4S/c11-5-2-6-17(15,16)12-9-4-1-3-8(7-9)10(13)14/h1,3-4,7,12-14H,2,5-6H2
• InChIKey: LWZDXIWINJAQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-chloropropanesulfonamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-chloropropanesulfonamido)phenylboronic acid
• Synonyms: 3-(3-Chloropropylsulphonamido)benzeneboronic acid 98%; 3-(3-Chloropropylsulfonamido)phenylboronic acid; N-(3-Boronophenyl) 3-chloropropanesulfonamide; 3-(3-Chloropropylsulfonamido)benzeneboronic acid; 3-(3-氯丙基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 913835-50-4
• MDL Number: MFCD08436041
• PubChem SID: 162074708
• PubChem CID: 44119353

CALCULATED PROPERTIES

• Acid pKa: 8.628882
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0260836
• LogD (pH = 7.4): 1.0019381
• Log P: 1.0264
• Molar Refractivity: 61.6192 cm^3
• Polarizability: 26.281193 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 114-116°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%