sodium (benzenesulfonyl)(chloro)azanide hydrate

• ChemBase ID: 123308
• Molecular Formular: C6H7ClNNaO3S
• Molecular Mass: 231.63245
• Monoisotopic Mass: 230.97328605
• SMILES: S(=O)(=O)([N-]Cl)c1ccccc1.[Na+].O
• Canonical SMILES: Cl[N-]S(=O)(=O)c1ccccc1.O.[Na+]
• InChI: InChI=1S/C6H5ClNO2S.Na.H2O/c7-8-11(9,10)6-4-2-1-3-5-6;;/h1-5H;;1H2/q-1;+1
• InChIKey: YVICIJMKLANTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (benzenesulfonyl)(chloro)azanide hydrate
• IUPAC Traditional name: sodium (benzenesulfonyl)(chloro)azanide hydrate
• Synonyms: sodium chloro(phenylsulfonyl)amide hydrate

Database IDs

• PubChem SID: 162217661
• PubChem CID: 16211637

CALCULATED PROPERTIES

• Acid pKa: 4.667601
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1977727
• LogD (pH = 7.4): 2.2488446
• Log P: 1.3414912
• Molar Refractivity: 42.7522 cm^3
• Polarizability: 17.270575 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+, H2O