2-chloro-6-methanesulfonylbenzamide

• ChemBase ID: 248258
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: S(=O)(=O)(c1c(C(=O)N)c(Cl)ccc1)C
• Canonical SMILES: NC(=O)c1c(Cl)cccc1S(=O)(=O)C
• InChI: InChI=1S/C8H8ClNO3S/c1-14(12,13)6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: SLRVSIBUWHFCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methanesulfonylbenzamide
• IUPAC Traditional name: 2-chloro-6-methanesulfonylbenzamide
• Synonyms: 2-chloro-6-methanesulfonylbenzamide

Database IDs

• PubChem SID: 164304168
• PubChem CID: 71758426

CALCULATED PROPERTIES

• Acid pKa: 11.366415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26823986
• LogD (pH = 7.4): 0.2682812
• Log P: 0.26823932
• Molar Refractivity: 53.9448 cm^3
• Polarizability: 21.164457 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -0.467

Product Information

• Purity: 95%