2-chloro-5-(hydrazinecarbonyl)benzene-1-sulfonamide

• ChemBase ID: 232597
• Molecular Formular: C7H8ClN3O3S
• Molecular Mass: 249.67472
• Monoisotopic Mass: 248.99748981
• SMILES: S(=O)(=O)(c1cc(C(=O)NN)ccc1Cl)N
• Canonical SMILES: NNC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C7H8ClN3O3S/c8-5-2-1-4(7(12)11-9)3-6(5)15(10,13)14/h1-3H,9H2,(H,11,12)(H2,10,13,14)
• InChIKey: XKQKCGDIIVQYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(hydrazinecarbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-5-(hydrazinecarbonyl)benzenesulfonamide
• Synonyms: 2-chloro-5-(hydrazinocarbonyl)benzenesulfonamide

Database IDs

• CAS Number: 5378-62-1
• MDL Number: MFCD04624844
• PubChem SID: 164288507
• PubChem CID: 2402656

CALCULATED PROPERTIES

• Acid pKa: 8.853807
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.26347363
• LogD (pH = 7.4): -0.275798
• Log P: -0.26251414
• Molar Refractivity: 56.5832 cm^3
• Polarizability: 21.959158 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -0.594

Product Information

• Purity: 95%