2-chloro-5-methanesulfonylbenzene-1-sulfonamide

• ChemBase ID: 284844
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1Cl)N
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)C
• InChI: InChI=1S/C7H8ClNO4S2/c1-14(10,11)5-2-3-6(8)7(4-5)15(9,12)13/h2-4H,1H3,(H2,9,12,13)
• InChIKey: BBCWUIJFWBSIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-5-methanesulfonylbenzenesulfonamide
• Synonyms: 2-chloro-5-methanesulfonylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03198165
• PubChem SID: 180670375
• PubChem CID: 1232496

CALCULATED PROPERTIES

• Acid pKa: 8.713957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.02339479
• LogD (pH = 7.4): 0.0054445285
• Log P: 0.023629805
• Molar Refractivity: 57.0243 cm^3
• Polarizability: 23.695488 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%