4-(dichlorosulfamoyl)benzoic acid

• ChemBase ID: 104903
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl
• Canonical SMILES: ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl
• InChI: InChI=1S/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
• InChIKey: XPDVQPODLRGWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dichlorosulfamoyl)benzoic acid
• IUPAC Traditional name: pantocid
• Synonyms: Halazone; p-(N,N-DICHLOROSULFAMYL)BENZOIC ACID; p-(N,N-DICHLOROSULFAMYL) BENZOIC ACID; p-(N,N-Dichlorosulfamyl)benzoic acid; 哈拉宗; 对(N,N-二氯胺磺酰基)苯甲酸

Database IDs

• CAS Number: 80-13-7
• EC Number: 201-253-1
• MDL Number: MFCD00045858
• PubChem SID: 24894076; 162091843
• PubChem CID: 3552

CALCULATED PROPERTIES

• Acid pKa: 3.472353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25694928
• LogD (pH = 7.4): -1.6221706
• Log P: 1.7612886
• Molar Refractivity: 56.1447 cm^3
• Polarizability: 21.984789 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-200°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: DG8050000
• German water hazard class: 3

Product Information

• Purity: ≥70% (TLC)

DETAILS

MP Biomedicals - 05215918

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157656

Crystalline