sodium chloro(4-methylbenzenesulfonyl)azanide hydrate

• ChemBase ID: 274423
• Molecular Formular: C7H9ClNNaO3S
• Molecular Mass: 245.65903
• Monoisotopic Mass: 244.98893611
• SMILES: S(=O)(=O)([N-]Cl)c1ccc(cc1)C.[Na+].O
• Canonical SMILES: Cl[N-]S(=O)(=O)c1ccc(cc1)C.O.[Na+]
• InChI: InChI=1S/C7H7ClNO2S.Na.H2O/c1-6-2-4-7(5-3-6)12(10,11)9-8;;/h2-5H,1H3;;1H2/q-1;+1
• InChIKey: BXSDMMPOQRECKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium chloro(4-methylbenzenesulfonyl)azanide hydrate
• IUPAC Traditional name: sodium chloramine T anion hydrate
• Synonyms: sodium chloro[(4-methylbenzene)sulfonyl]azanide hydrate

Database IDs

• MDL Number: MFCD00149065
• PubChem SID: 164330333
• PubChem CID: 16218604

CALCULATED PROPERTIES

• Acid pKa: 4.8874645
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.681039
• LogD (pH = 7.4): 2.761803
• Log P: 1.8549125
• Molar Refractivity: 47.7934 cm^3
• Polarizability: 19.019753 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%