3-(ethanesulfonyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 284831
• Molecular Formular: C9H13NO4S2
• Molecular Mass: 263.33382
• Monoisotopic Mass: 263.0285999
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)C)N
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C9H13NO4S2/c1-3-15(11,12)9-6-8(16(10,13)14)5-4-7(9)2/h4-6H,3H2,1-2H3,(H2,10,13,14)
• InChIKey: AVHPNCZYJGEYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfonyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(ethanesulfonyl)-4-methylbenzenesulfonamide
• Synonyms: 3-(ethanesulfonyl)-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD20502261
• PubChem SID: 180670362
• PubChem CID: 54596109

CALCULATED PROPERTIES

• Acid pKa: 10.041905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44199264
• LogD (pH = 7.4): 0.4411272
• Log P: 0.4420037
• Molar Refractivity: 61.9263 cm^3
• Polarizability: 25.277626 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%