4-amino-6-(trichloroethenyl)(1,2,3,4,5,6-13C6)benzene-1,3-disulfonamide

• ChemBase ID: 157653
• Molecular Formular: C8H8Cl3N3O4S2
• Molecular Mass: 386.61174903
• Monoisotopic Mass: 384.92230982
• SMILES: [13cH]1[13c]([13c]([13cH][13c]([13c]1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C([13c]1[13cH][13c](N)[13c]([13cH][13c]1S(=O)(=O)N)S(=O)(=O)N)Cl)Cl
• InChI: InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: QOVTVIYTBRHADL-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(trichloroethenyl)(1,2,3,4,5,6-^1^3C₆)benzene-1,3-disulfonamide
• IUPAC Traditional name: 4-amino-6-(trichloroethenyl)(1,2,3,4,5,6-^1^3C₆)benzene-1,3-disulfonamide
• Synonyms: 4-Amino-6-trichloroethenyl-1,3-benzene-13C6-disulfonamide; Clorsulon-(phenyl13C6)

Database IDs

• MDL Number: MFCD20036274
• PubChem SID: 162251790
• PubChem CID: 71312577

CALCULATED PROPERTIES

• Acid pKa: 9.608684
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0014448083
• LogD (pH = 7.4): -8.9938194E-4
• Log P: 0.0014749547
• Molar Refractivity: 89.8763 cm^3
• Polarizability: 31.498446 Å^3
• Polar Surface Area: 146.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C2H8Cl3N3O4S2

DETAILS

Sigma Aldrich - 35353

Legal Information
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