4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide

• ChemBase ID: 94219
• Molecular Formular: C7H8F3N3O4S2
• Molecular Mass: 319.2813296
• Monoisotopic Mass: 318.99083241
• SMILES: S(=O)(=O)(c1c(cc(c(c1)S(=O)(=O)N)C(F)(F)F)N)N
• Canonical SMILES: Nc1cc(c(cc1S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)
• InChIKey: KRVABEGPNKGLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
• IUPAC Traditional name: 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
• Synonyms: 2-Amino-4-trifluoromethyl-1,5-benzenedisulphonamide; 5-Amino-α,α,α-trifluorotoluene-2,4-disulfonamide; 4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide; 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide; 4-氨基-6-三氟甲基-1,3-苯二磺酰胺; 4-氨基-6-(三氟甲基)苯-1,3-二磺酰胺

Database IDs

• CAS Number: 654-62-6
• EC Number: 211-506-8
• MDL Number: MFCD00197629
• Beilstein Number: 1164542
• PubChem SID: 162080874; 24846354
• PubChem CID: 69561

CALCULATED PROPERTIES

• Acid pKa: 9.138324
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7658586
• LogD (pH = 7.4): -0.7727398
• Log P: -0.76577014
• Molar Refractivity: 61.0479 cm^3
• Polarizability: 23.728632 Å^3
• Polar Surface Area: 146.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-246 °C
• Hydrophobicity(logP): -0.748

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), CA5A(763), CA5B(11238), CA9(768)

Product Information

• Purity: ≥96% (HPLC); 95%; 97%
• Grade: technical
• Ignition Residue: ≤2%
• Empirical Formula (Hill Notation): C7H8F3N3O4S2