3-amino-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 16447
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C6H7ClN2O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: OIWCPLBCWJUCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chlorobenzenesulfonamide
• Synonyms: 3-Amino-4-chlorobenzenesulfonamide; 3-Amino-4-chloro-benzenesulfonamide; 3-amino-4-chlorobenzenesulfonamide

Database IDs

• CAS Number: 29092-34-0
• MDL Number: MFCD01165741
• PubChem SID: 160979754
• PubChem CID: 95794

CALCULATED PROPERTIES

• Acid pKa: 9.756524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35436267
• LogD (pH = 7.4): 0.35270622
• Log P: 0.3543953
• Molar Refractivity: 47.7211 cm^3
• Polarizability: 18.733988 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.313

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H7ClN2O2S

DETAILS

Sigma Aldrich - CBR00199

Other Notes
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Legal Information
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