5-methanesulfonyl-2-methylbenzene-1-sulfonamide

• ChemBase ID: 259119
• Molecular Formular: C8H11NO4S2
• Molecular Mass: 249.30724
• Monoisotopic Mass: 249.01294984
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1C)N
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO4S2/c1-6-3-4-7(14(2,10)11)5-8(6)15(9,12)13/h3-5H,1-2H3,(H2,9,12,13)
• InChIKey: HOKCNQPJWCGBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-methanesulfonyl-2-methylbenzenesulfonamide
• Synonyms: 5-methanesulfonyl-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11212970
• PubChem SID: 164315029
• PubChem CID: 597880

CALCULATED PROPERTIES

• Acid pKa: 9.976614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06700632
• LogD (pH = 7.4): -0.06801194
• Log P: -0.06699348
• Molar Refractivity: 57.2607 cm^3
• Polarizability: 23.454239 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.064

Product Information

• Purity: 95%