5-methanesulfonyl-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 284843
• Molecular Formular: C8H11NO5S2
• Molecular Mass: 265.30664
• Monoisotopic Mass: 265.00786446
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1OC)N
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO5S2/c1-14-7-4-3-6(15(2,10)11)5-8(7)16(9,12)13/h3-5H,1-2H3,(H2,9,12,13)
• InChIKey: GOSKVHXGDXKPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-methanesulfonyl-2-methoxybenzenesulfonamide
• Synonyms: 5-methanesulfonyl-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD20233270
• PubChem SID: 180670374
• PubChem CID: 54596113

CALCULATED PROPERTIES

• Acid pKa: 9.248917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7381547
• LogD (pH = 7.4): -0.7434921
• Log P: -0.73808616
• Molar Refractivity: 58.6827 cm^3
• Polarizability: 24.26432 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.007

Product Information

• Purity: 95%